In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus
Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Das, Bhrigu Kumar [verfasserIn] |
|---|
| Format: |
E-Artikel |
|---|---|
| Sprache: |
Englisch |
| Erschienen: |
2021 |
|---|
| Schlagwörter: |
|---|
| Anmerkung: |
© The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 |
|---|
| Übergeordnetes Werk: |
Enthalten in: Chemistry Africa - Cham : Springer International Publishing, 2018, 5(2021), 1 vom: 25. Nov., Seite 161-172 |
|---|---|
| Übergeordnetes Werk: |
volume:5 ; year:2021 ; number:1 ; day:25 ; month:11 ; pages:161-172 |
| Links: |
|---|
| DOI / URN: |
10.1007/s42250-021-00298-w |
|---|
| Katalog-ID: |
SPR046091181 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | SPR046091181 | ||
| 003 | DE-627 | ||
| 005 | 20230519231831.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 220129s2021 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1007/s42250-021-00298-w |2 doi | |
| 035 | |a (DE-627)SPR046091181 | ||
| 035 | |a (SPR)s42250-021-00298-w-e | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Das, Bhrigu Kumar |e verfasserin |0 (orcid)0000-0002-2367-2382 |4 aut | |
| 245 | 1 | 0 | |a In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus |
| 264 | 1 | |c 2021 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 | ||
| 520 | |a Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract | ||
| 650 | 4 | |a In-silico study |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Diabetes mellitus |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Drug-likeness |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Molecular docking |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Binding energy |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Saha, Dipankar |4 aut | |
| 700 | 1 | |a Gadad, Pramod C. |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Chemistry Africa |d Cham : Springer International Publishing, 2018 |g 5(2021), 1 vom: 25. Nov., Seite 161-172 |w (DE-627)1028896840 |w (DE-600)2939117-9 |x 2522-5766 |7 nnns |
| 773 | 1 | 8 | |g volume:5 |g year:2021 |g number:1 |g day:25 |g month:11 |g pages:161-172 |
| 856 | 4 | 0 | |u https://dx.doi.org/10.1007/s42250-021-00298-w |z lizenzpflichtig |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a SYSFLAG_A | ||
| 912 | |a GBV_SPRINGER | ||
| 912 | |a SSG-OLC-PHA | ||
| 912 | |a GBV_ILN_11 | ||
| 912 | |a GBV_ILN_20 | ||
| 912 | |a GBV_ILN_22 | ||
| 912 | |a GBV_ILN_23 | ||
| 912 | |a GBV_ILN_24 | ||
| 912 | |a GBV_ILN_31 | ||
| 912 | |a GBV_ILN_32 | ||
| 912 | |a GBV_ILN_39 | ||
| 912 | |a GBV_ILN_40 | ||
| 912 | |a GBV_ILN_60 | ||
| 912 | |a GBV_ILN_62 | ||
| 912 | |a GBV_ILN_63 | ||
| 912 | |a GBV_ILN_65 | ||
| 912 | |a GBV_ILN_69 | ||
| 912 | |a GBV_ILN_70 | ||
| 912 | |a GBV_ILN_73 | ||
| 912 | |a GBV_ILN_74 | ||
| 912 | |a GBV_ILN_90 | ||
| 912 | |a GBV_ILN_95 | ||
| 912 | |a GBV_ILN_100 | ||
| 912 | |a GBV_ILN_101 | ||
| 912 | |a GBV_ILN_105 | ||
| 912 | |a GBV_ILN_110 | ||
| 912 | |a GBV_ILN_138 | ||
| 912 | |a GBV_ILN_151 | ||
| 912 | |a GBV_ILN_152 | ||
| 912 | |a GBV_ILN_161 | ||
| 912 | |a GBV_ILN_165 | ||
| 912 | |a GBV_ILN_170 | ||
| 912 | |a GBV_ILN_171 | ||
| 912 | |a GBV_ILN_187 | ||
| 912 | |a GBV_ILN_213 | ||
| 912 | |a GBV_ILN_224 | ||
| 912 | |a GBV_ILN_230 | ||
| 912 | |a GBV_ILN_250 | ||
| 912 | |a GBV_ILN_281 | ||
| 912 | |a GBV_ILN_285 | ||
| 912 | |a GBV_ILN_293 | ||
| 912 | |a GBV_ILN_370 | ||
| 912 | |a GBV_ILN_602 | ||
| 912 | |a GBV_ILN_636 | ||
| 912 | |a GBV_ILN_2001 | ||
| 912 | |a GBV_ILN_2003 | ||
| 912 | |a GBV_ILN_2004 | ||
| 912 | |a GBV_ILN_2005 | ||
| 912 | |a GBV_ILN_2006 | ||
| 912 | |a GBV_ILN_2007 | ||
| 912 | |a GBV_ILN_2008 | ||
| 912 | |a GBV_ILN_2009 | ||
| 912 | |a GBV_ILN_2010 | ||
| 912 | |a GBV_ILN_2011 | ||
| 912 | |a GBV_ILN_2014 | ||
| 912 | |a GBV_ILN_2015 | ||
| 912 | |a GBV_ILN_2020 | ||
| 912 | |a GBV_ILN_2021 | ||
| 912 | |a GBV_ILN_2025 | ||
| 912 | |a GBV_ILN_2026 | ||
| 912 | |a GBV_ILN_2027 | ||
| 912 | |a GBV_ILN_2031 | ||
| 912 | |a GBV_ILN_2034 | ||
| 912 | |a GBV_ILN_2037 | ||
| 912 | |a GBV_ILN_2038 | ||
| 912 | |a GBV_ILN_2039 | ||
| 912 | |a GBV_ILN_2044 | ||
| 912 | |a GBV_ILN_2048 | ||
| 912 | |a GBV_ILN_2049 | ||
| 912 | |a GBV_ILN_2050 | ||
| 912 | |a GBV_ILN_2055 | ||
| 912 | |a GBV_ILN_2056 | ||
| 912 | |a GBV_ILN_2057 | ||
| 912 | |a GBV_ILN_2059 | ||
| 912 | |a GBV_ILN_2061 | ||
| 912 | |a GBV_ILN_2064 | ||
| 912 | |a GBV_ILN_2065 | ||
| 912 | |a GBV_ILN_2068 | ||
| 912 | |a GBV_ILN_2088 | ||
| 912 | |a GBV_ILN_2093 | ||
| 912 | |a GBV_ILN_2106 | ||
| 912 | |a GBV_ILN_2107 | ||
| 912 | |a GBV_ILN_2108 | ||
| 912 | |a GBV_ILN_2110 | ||
| 912 | |a GBV_ILN_2111 | ||
| 912 | |a GBV_ILN_2112 | ||
| 912 | |a GBV_ILN_2113 | ||
| 912 | |a GBV_ILN_2118 | ||
| 912 | |a GBV_ILN_2122 | ||
| 912 | |a GBV_ILN_2129 | ||
| 912 | |a GBV_ILN_2143 | ||
| 912 | |a GBV_ILN_2144 | ||
| 912 | |a GBV_ILN_2147 | ||
| 912 | |a GBV_ILN_2148 | ||
| 912 | |a GBV_ILN_2152 | ||
| 912 | |a GBV_ILN_2153 | ||
| 912 | |a GBV_ILN_2232 | ||
| 912 | |a GBV_ILN_2336 | ||
| 912 | |a GBV_ILN_2446 | ||
| 912 | |a GBV_ILN_2470 | ||
| 912 | |a GBV_ILN_2472 | ||
| 912 | |a GBV_ILN_2507 | ||
| 912 | |a GBV_ILN_2522 | ||
| 912 | |a GBV_ILN_4035 | ||
| 912 | |a GBV_ILN_4037 | ||
| 912 | |a GBV_ILN_4046 | ||
| 912 | |a GBV_ILN_4112 | ||
| 912 | |a GBV_ILN_4125 | ||
| 912 | |a GBV_ILN_4126 | ||
| 912 | |a GBV_ILN_4242 | ||
| 912 | |a GBV_ILN_4246 | ||
| 912 | |a GBV_ILN_4249 | ||
| 912 | |a GBV_ILN_4251 | ||
| 912 | |a GBV_ILN_4305 | ||
| 912 | |a GBV_ILN_4306 | ||
| 912 | |a GBV_ILN_4307 | ||
| 912 | |a GBV_ILN_4313 | ||
| 912 | |a GBV_ILN_4322 | ||
| 912 | |a GBV_ILN_4323 | ||
| 912 | |a GBV_ILN_4324 | ||
| 912 | |a GBV_ILN_4325 | ||
| 912 | |a GBV_ILN_4326 | ||
| 912 | |a GBV_ILN_4328 | ||
| 912 | |a GBV_ILN_4333 | ||
| 912 | |a GBV_ILN_4334 | ||
| 912 | |a GBV_ILN_4335 | ||
| 912 | |a GBV_ILN_4336 | ||
| 912 | |a GBV_ILN_4338 | ||
| 912 | |a GBV_ILN_4393 | ||
| 912 | |a GBV_ILN_4700 | ||
| 951 | |a AR | ||
| 952 | |d 5 |j 2021 |e 1 |b 25 |c 11 |h 161-172 | ||
| author_variant |
b k d bk bkd d s ds p c g pc pcg |
|---|---|
| matchkey_str |
article:25225766:2021----::niioicvronvlhtcnttetodpaimsuetmez |
| hierarchy_sort_str |
2021 |
| publishDate |
2021 |
| allfields |
10.1007/s42250-021-00298-w doi (DE-627)SPR046091181 (SPR)s42250-021-00298-w-e DE-627 ger DE-627 rakwb eng Das, Bhrigu Kumar verfasserin (orcid)0000-0002-2367-2382 aut In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract In-silico study (dpeaa)DE-He213 Diabetes mellitus (dpeaa)DE-He213 Drug-likeness (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Binding energy (dpeaa)DE-He213 Saha, Dipankar aut Gadad, Pramod C. aut Enthalten in Chemistry Africa Cham : Springer International Publishing, 2018 5(2021), 1 vom: 25. Nov., Seite 161-172 (DE-627)1028896840 (DE-600)2939117-9 2522-5766 nnns volume:5 year:2021 number:1 day:25 month:11 pages:161-172 https://dx.doi.org/10.1007/s42250-021-00298-w lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_138 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_165 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2021 1 25 11 161-172 |
| spelling |
10.1007/s42250-021-00298-w doi (DE-627)SPR046091181 (SPR)s42250-021-00298-w-e DE-627 ger DE-627 rakwb eng Das, Bhrigu Kumar verfasserin (orcid)0000-0002-2367-2382 aut In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract In-silico study (dpeaa)DE-He213 Diabetes mellitus (dpeaa)DE-He213 Drug-likeness (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Binding energy (dpeaa)DE-He213 Saha, Dipankar aut Gadad, Pramod C. aut Enthalten in Chemistry Africa Cham : Springer International Publishing, 2018 5(2021), 1 vom: 25. Nov., Seite 161-172 (DE-627)1028896840 (DE-600)2939117-9 2522-5766 nnns volume:5 year:2021 number:1 day:25 month:11 pages:161-172 https://dx.doi.org/10.1007/s42250-021-00298-w lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_138 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_165 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2021 1 25 11 161-172 |
| allfields_unstemmed |
10.1007/s42250-021-00298-w doi (DE-627)SPR046091181 (SPR)s42250-021-00298-w-e DE-627 ger DE-627 rakwb eng Das, Bhrigu Kumar verfasserin (orcid)0000-0002-2367-2382 aut In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract In-silico study (dpeaa)DE-He213 Diabetes mellitus (dpeaa)DE-He213 Drug-likeness (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Binding energy (dpeaa)DE-He213 Saha, Dipankar aut Gadad, Pramod C. aut Enthalten in Chemistry Africa Cham : Springer International Publishing, 2018 5(2021), 1 vom: 25. Nov., Seite 161-172 (DE-627)1028896840 (DE-600)2939117-9 2522-5766 nnns volume:5 year:2021 number:1 day:25 month:11 pages:161-172 https://dx.doi.org/10.1007/s42250-021-00298-w lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_138 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_165 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2021 1 25 11 161-172 |
| allfieldsGer |
10.1007/s42250-021-00298-w doi (DE-627)SPR046091181 (SPR)s42250-021-00298-w-e DE-627 ger DE-627 rakwb eng Das, Bhrigu Kumar verfasserin (orcid)0000-0002-2367-2382 aut In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract In-silico study (dpeaa)DE-He213 Diabetes mellitus (dpeaa)DE-He213 Drug-likeness (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Binding energy (dpeaa)DE-He213 Saha, Dipankar aut Gadad, Pramod C. aut Enthalten in Chemistry Africa Cham : Springer International Publishing, 2018 5(2021), 1 vom: 25. Nov., Seite 161-172 (DE-627)1028896840 (DE-600)2939117-9 2522-5766 nnns volume:5 year:2021 number:1 day:25 month:11 pages:161-172 https://dx.doi.org/10.1007/s42250-021-00298-w lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_138 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_165 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2021 1 25 11 161-172 |
| allfieldsSound |
10.1007/s42250-021-00298-w doi (DE-627)SPR046091181 (SPR)s42250-021-00298-w-e DE-627 ger DE-627 rakwb eng Das, Bhrigu Kumar verfasserin (orcid)0000-0002-2367-2382 aut In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract In-silico study (dpeaa)DE-He213 Diabetes mellitus (dpeaa)DE-He213 Drug-likeness (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Binding energy (dpeaa)DE-He213 Saha, Dipankar aut Gadad, Pramod C. aut Enthalten in Chemistry Africa Cham : Springer International Publishing, 2018 5(2021), 1 vom: 25. Nov., Seite 161-172 (DE-627)1028896840 (DE-600)2939117-9 2522-5766 nnns volume:5 year:2021 number:1 day:25 month:11 pages:161-172 https://dx.doi.org/10.1007/s42250-021-00298-w lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_138 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_165 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2021 1 25 11 161-172 |
| language |
English |
| source |
Enthalten in Chemistry Africa 5(2021), 1 vom: 25. Nov., Seite 161-172 volume:5 year:2021 number:1 day:25 month:11 pages:161-172 |
| sourceStr |
Enthalten in Chemistry Africa 5(2021), 1 vom: 25. Nov., Seite 161-172 volume:5 year:2021 number:1 day:25 month:11 pages:161-172 |
| format_phy_str_mv |
Article |
| institution |
findex.gbv.de |
| topic_facet |
In-silico study Diabetes mellitus Drug-likeness Molecular docking Binding energy |
| isfreeaccess_bool |
false |
| container_title |
Chemistry Africa |
| authorswithroles_txt_mv |
Das, Bhrigu Kumar @@aut@@ Saha, Dipankar @@aut@@ Gadad, Pramod C. @@aut@@ |
| publishDateDaySort_date |
2021-11-25T00:00:00Z |
| hierarchy_top_id |
1028896840 |
| id |
SPR046091181 |
| language_de |
englisch |
| fullrecord |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR046091181</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519231831.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">220129s2021 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s42250-021-00298-w</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR046091181</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s42250-021-00298-w-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Das, Bhrigu Kumar</subfield><subfield code="e">verfasserin</subfield><subfield code="0">(orcid)0000-0002-2367-2382</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© The Tunisian Chemical Society and Springer Nature Switzerland AG 2021</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">In-silico study</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Diabetes mellitus</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Drug-likeness</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Molecular docking</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Binding energy</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Saha, Dipankar</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Gadad, Pramod C.</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Chemistry Africa</subfield><subfield code="d">Cham : Springer International Publishing, 2018</subfield><subfield code="g">5(2021), 1 vom: 25. Nov., Seite 161-172</subfield><subfield code="w">(DE-627)1028896840</subfield><subfield code="w">(DE-600)2939117-9</subfield><subfield code="x">2522-5766</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:5</subfield><subfield code="g">year:2021</subfield><subfield code="g">number:1</subfield><subfield code="g">day:25</subfield><subfield code="g">month:11</subfield><subfield code="g">pages:161-172</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://dx.doi.org/10.1007/s42250-021-00298-w</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_SPRINGER</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_11</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_39</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_138</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_165</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_171</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_187</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_250</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_281</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_636</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2001</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2006</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2007</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2026</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2031</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2039</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2057</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2093</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2106</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2107</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2108</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2144</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2232</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2446</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2472</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4246</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4328</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">5</subfield><subfield code="j">2021</subfield><subfield code="e">1</subfield><subfield code="b">25</subfield><subfield code="c">11</subfield><subfield code="h">161-172</subfield></datafield></record></collection>
|
| author |
Das, Bhrigu Kumar |
| spellingShingle |
Das, Bhrigu Kumar misc In-silico study misc Diabetes mellitus misc Drug-likeness misc Molecular docking misc Binding energy In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus |
| authorStr |
Das, Bhrigu Kumar |
| ppnlink_with_tag_str_mv |
@@773@@(DE-627)1028896840 |
| format |
electronic Article |
| delete_txt_mv |
keep |
| author_role |
aut aut aut |
| collection |
springer |
| remote_str |
true |
| illustrated |
Not Illustrated |
| issn |
2522-5766 |
| topic_title |
In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus In-silico study (dpeaa)DE-He213 Diabetes mellitus (dpeaa)DE-He213 Drug-likeness (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Binding energy (dpeaa)DE-He213 |
| topic |
misc In-silico study misc Diabetes mellitus misc Drug-likeness misc Molecular docking misc Binding energy |
| topic_unstemmed |
misc In-silico study misc Diabetes mellitus misc Drug-likeness misc Molecular docking misc Binding energy |
| topic_browse |
misc In-silico study misc Diabetes mellitus misc Drug-likeness misc Molecular docking misc Binding energy |
| format_facet |
Elektronische Aufsätze Aufsätze Elektronische Ressource |
| format_main_str_mv |
Text Zeitschrift/Artikel |
| carriertype_str_mv |
cr |
| hierarchy_parent_title |
Chemistry Africa |
| hierarchy_parent_id |
1028896840 |
| hierarchy_top_title |
Chemistry Africa |
| isfreeaccess_txt |
false |
| familylinks_str_mv |
(DE-627)1028896840 (DE-600)2939117-9 |
| title |
In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus |
| ctrlnum |
(DE-627)SPR046091181 (SPR)s42250-021-00298-w-e |
| title_full |
In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus |
| author_sort |
Das, Bhrigu Kumar |
| journal |
Chemistry Africa |
| journalStr |
Chemistry Africa |
| lang_code |
eng |
| isOA_bool |
false |
| recordtype |
marc |
| publishDateSort |
2021 |
| contenttype_str_mv |
txt |
| container_start_page |
161 |
| author_browse |
Das, Bhrigu Kumar Saha, Dipankar Gadad, Pramod C. |
| container_volume |
5 |
| format_se |
Elektronische Aufsätze |
| author-letter |
Das, Bhrigu Kumar |
| doi_str_mv |
10.1007/s42250-021-00298-w |
| normlink |
(ORCID)0000-0002-2367-2382 |
| normlink_prefix_str_mv |
(orcid)0000-0002-2367-2382 |
| title_sort |
in silico discovery of novel phytoconstituents of diplazium esculentum retz. against diabetes mellitus |
| title_auth |
In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus |
| abstract |
Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 |
| abstractGer |
Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 |
| abstract_unstemmed |
Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract © The Tunisian Chemical Society and Springer Nature Switzerland AG 2021 |
| collection_details |
GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_138 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_165 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 |
| container_issue |
1 |
| title_short |
In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus |
| url |
https://dx.doi.org/10.1007/s42250-021-00298-w |
| remote_bool |
true |
| author2 |
Saha, Dipankar Gadad, Pramod C. |
| author2Str |
Saha, Dipankar Gadad, Pramod C. |
| ppnlink |
1028896840 |
| mediatype_str_mv |
c |
| isOA_txt |
false |
| hochschulschrift_bool |
false |
| doi_str |
10.1007/s42250-021-00298-w |
| up_date |
2024-07-03T20:17:42.490Z |
| _version_ |
1803590421700411392 |
| fullrecord_marcxml |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR046091181</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519231831.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">220129s2021 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s42250-021-00298-w</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR046091181</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s42250-021-00298-w-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Das, Bhrigu Kumar</subfield><subfield code="e">verfasserin</subfield><subfield code="0">(orcid)0000-0002-2367-2382</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© The Tunisian Chemical Society and Springer Nature Switzerland AG 2021</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies. Graphical abstract</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">In-silico study</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Diabetes mellitus</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Drug-likeness</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Molecular docking</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Binding energy</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Saha, Dipankar</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Gadad, Pramod C.</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Chemistry Africa</subfield><subfield code="d">Cham : Springer International Publishing, 2018</subfield><subfield code="g">5(2021), 1 vom: 25. Nov., Seite 161-172</subfield><subfield code="w">(DE-627)1028896840</subfield><subfield code="w">(DE-600)2939117-9</subfield><subfield code="x">2522-5766</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:5</subfield><subfield code="g">year:2021</subfield><subfield code="g">number:1</subfield><subfield code="g">day:25</subfield><subfield code="g">month:11</subfield><subfield code="g">pages:161-172</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://dx.doi.org/10.1007/s42250-021-00298-w</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_SPRINGER</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_11</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_39</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_138</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_165</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_171</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_187</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_250</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_281</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_636</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2001</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2006</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2007</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2026</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2031</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2039</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2057</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2093</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2106</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2107</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2108</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2144</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2232</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2446</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2472</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4246</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4328</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">5</subfield><subfield code="j">2021</subfield><subfield code="e">1</subfield><subfield code="b">25</subfield><subfield code="c">11</subfield><subfield code="h">161-172</subfield></datafield></record></collection>
|
| score |
7.4001713 |