Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors
Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation....
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Rashid, Umer [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2014 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media New York 2014 |
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| Übergeordnetes Werk: |
Enthalten in: Medicinal chemistry research - Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991, 24(2014), 1 vom: 11. Juli, Seite 304-315 |
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| Übergeordnetes Werk: |
volume:24 ; year:2014 ; number:1 ; day:11 ; month:07 ; pages:304-315 |
| Links: |
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| DOI / URN: |
10.1007/s00044-014-1120-z |
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| Katalog-ID: |
SPR000404926 |
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| 100 | 1 | |a Rashid, Umer |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors |
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| 520 | |a Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. | ||
| 650 | 4 | |a Microwave-assisted organic synthesis |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Dihydropyrimidines |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a KSP inhibitors |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Ispinesib |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a ADMET |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Hassan, Syed Fahad |4 aut | |
| 700 | 1 | |a Nazir, Samina |4 aut | |
| 700 | 1 | |a Wadood, Abdul |4 aut | |
| 700 | 1 | |a Waseem, Muhammad |4 aut | |
| 700 | 1 | |a Ansari, Farzana Latif |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Medicinal chemistry research |d Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 |g 24(2014), 1 vom: 11. Juli, Seite 304-315 |w (DE-627)490223427 |w (DE-600)2191978-1 |x 1554-8120 |7 nnns |
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10.1007/s00044-014-1120-z doi (DE-627)SPR000404926 (SPR)s00044-014-1120-z-e DE-627 ger DE-627 rakwb eng Rashid, Umer verfasserin aut Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. Microwave-assisted organic synthesis (dpeaa)DE-He213 Dihydropyrimidines (dpeaa)DE-He213 KSP inhibitors (dpeaa)DE-He213 Ispinesib (dpeaa)DE-He213 ADMET (dpeaa)DE-He213 Hassan, Syed Fahad aut Nazir, Samina aut Wadood, Abdul aut Waseem, Muhammad aut Ansari, Farzana Latif aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 24(2014), 1 vom: 11. Juli, Seite 304-315 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:24 year:2014 number:1 day:11 month:07 pages:304-315 https://dx.doi.org/10.1007/s00044-014-1120-z 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 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_702 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 24 2014 1 11 07 304-315 |
| spelling |
10.1007/s00044-014-1120-z doi (DE-627)SPR000404926 (SPR)s00044-014-1120-z-e DE-627 ger DE-627 rakwb eng Rashid, Umer verfasserin aut Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. Microwave-assisted organic synthesis (dpeaa)DE-He213 Dihydropyrimidines (dpeaa)DE-He213 KSP inhibitors (dpeaa)DE-He213 Ispinesib (dpeaa)DE-He213 ADMET (dpeaa)DE-He213 Hassan, Syed Fahad aut Nazir, Samina aut Wadood, Abdul aut Waseem, Muhammad aut Ansari, Farzana Latif aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 24(2014), 1 vom: 11. Juli, Seite 304-315 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:24 year:2014 number:1 day:11 month:07 pages:304-315 https://dx.doi.org/10.1007/s00044-014-1120-z 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 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_702 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 24 2014 1 11 07 304-315 |
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10.1007/s00044-014-1120-z doi (DE-627)SPR000404926 (SPR)s00044-014-1120-z-e DE-627 ger DE-627 rakwb eng Rashid, Umer verfasserin aut Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. Microwave-assisted organic synthesis (dpeaa)DE-He213 Dihydropyrimidines (dpeaa)DE-He213 KSP inhibitors (dpeaa)DE-He213 Ispinesib (dpeaa)DE-He213 ADMET (dpeaa)DE-He213 Hassan, Syed Fahad aut Nazir, Samina aut Wadood, Abdul aut Waseem, Muhammad aut Ansari, Farzana Latif aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 24(2014), 1 vom: 11. Juli, Seite 304-315 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:24 year:2014 number:1 day:11 month:07 pages:304-315 https://dx.doi.org/10.1007/s00044-014-1120-z 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 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_702 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 24 2014 1 11 07 304-315 |
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10.1007/s00044-014-1120-z doi (DE-627)SPR000404926 (SPR)s00044-014-1120-z-e DE-627 ger DE-627 rakwb eng Rashid, Umer verfasserin aut Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. Microwave-assisted organic synthesis (dpeaa)DE-He213 Dihydropyrimidines (dpeaa)DE-He213 KSP inhibitors (dpeaa)DE-He213 Ispinesib (dpeaa)DE-He213 ADMET (dpeaa)DE-He213 Hassan, Syed Fahad aut Nazir, Samina aut Wadood, Abdul aut Waseem, Muhammad aut Ansari, Farzana Latif aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 24(2014), 1 vom: 11. Juli, Seite 304-315 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:24 year:2014 number:1 day:11 month:07 pages:304-315 https://dx.doi.org/10.1007/s00044-014-1120-z 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 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_702 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 24 2014 1 11 07 304-315 |
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10.1007/s00044-014-1120-z doi (DE-627)SPR000404926 (SPR)s00044-014-1120-z-e DE-627 ger DE-627 rakwb eng Rashid, Umer verfasserin aut Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. Microwave-assisted organic synthesis (dpeaa)DE-He213 Dihydropyrimidines (dpeaa)DE-He213 KSP inhibitors (dpeaa)DE-He213 Ispinesib (dpeaa)DE-He213 ADMET (dpeaa)DE-He213 Hassan, Syed Fahad aut Nazir, Samina aut Wadood, Abdul aut Waseem, Muhammad aut Ansari, Farzana Latif aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 24(2014), 1 vom: 11. Juli, Seite 304-315 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:24 year:2014 number:1 day:11 month:07 pages:304-315 https://dx.doi.org/10.1007/s00044-014-1120-z 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 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_702 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 24 2014 1 11 07 304-315 |
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Rashid, Umer @@aut@@ Hassan, Syed Fahad @@aut@@ Nazir, Samina @@aut@@ Wadood, Abdul @@aut@@ Waseem, Muhammad @@aut@@ Ansari, Farzana Latif @@aut@@ |
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Rashid, Umer |
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Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors Microwave-assisted organic synthesis (dpeaa)DE-He213 Dihydropyrimidines (dpeaa)DE-He213 KSP inhibitors (dpeaa)DE-He213 Ispinesib (dpeaa)DE-He213 ADMET (dpeaa)DE-He213 |
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synthesis, docking studies, and in silico admet predictions of some new derivatives of pyrimidine as potential ksp inhibitors |
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Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors |
| abstract |
Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. © Springer Science+Business Media New York 2014 |
| abstractGer |
Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. © Springer Science+Business Media New York 2014 |
| abstract_unstemmed |
Abstract The guanidine functionality has been found in numerous biologically active natural products and several drugs. We have, therefore, directed some of our efforts to synthesize analogs of 2-aminopyrimidine, a guanidine-containing six-membered heterocyclic scaffold, using microwave irradiation. The synthesized compounds have shown structural similarity to ispinesib, a quinazolinone-based KSP inhibitor that has already entered clinical trials. Molecular docking study was carried out to understand the binding modes of these newly synthesized compounds. The results of docking studies showed that these compounds interact with the same active site residues like ispinesib. From the molecular docking study, it was confirmed that these compound might be act as a potential candidate for KSP inhibition. Further lead optimization of drug-like properties was evaluated through in silico predictions by ADMET predictor™ software. The blood brain barrier penetration for both the synthesized compounds is predicted to be high compared to ispinesib. Hence, it is predicted that these compounds have tendency to treat the glioblastoma-like brain cancers. Hence a combination of in silico ADMET studies and molecular docking can help to improve prediction success and these compounds might be act as a potential candidate for KSP inhibition. © Springer Science+Business Media New York 2014 |
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Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors |
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https://dx.doi.org/10.1007/s00044-014-1120-z |
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Hassan, Syed Fahad Nazir, Samina Wadood, Abdul Waseem, Muhammad Ansari, Farzana Latif |
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Hassan, Syed Fahad Nazir, Samina Wadood, Abdul Waseem, Muhammad Ansari, Farzana Latif |
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10.1007/s00044-014-1120-z |
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2024-07-03T15:51:30.855Z |
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| score |
7.400567 |