Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening
Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Li, Zhenxing [verfasserIn] Yang, Binxin [verfasserIn] Ding, Yue [verfasserIn] Meng, Jiao [verfasserIn] Hu, Jinhong [verfasserIn] Zhou, Xiang [verfasserIn] Liu, Liwei [verfasserIn] Wu, Zhibing [verfasserIn] Yang, Song [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2023 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: International journal of biological macromolecules - New York, NY [u.a.] : Elsevier, 1979, 248 |
|---|---|
| Übergeordnetes Werk: |
volume:248 |
| DOI / URN: |
10.1016/j.ijbiomac.2023.125892 |
|---|
| Katalog-ID: |
ELV064578747 |
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| 245 | 1 | 0 | |a Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening |
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| 520 | |a Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. | ||
| 650 | 4 | |a Eugenol derivatives | |
| 650 | 4 | |a Virtual screening | |
| 650 | 4 | |a Helicase inhibitor | |
| 650 | 4 | |a TMV activity | |
| 700 | 1 | |a Yang, Binxin |e verfasserin |4 aut | |
| 700 | 1 | |a Ding, Yue |e verfasserin |4 aut | |
| 700 | 1 | |a Meng, Jiao |e verfasserin |4 aut | |
| 700 | 1 | |a Hu, Jinhong |e verfasserin |4 aut | |
| 700 | 1 | |a Zhou, Xiang |e verfasserin |0 (orcid)0000-0002-3589-9074 |4 aut | |
| 700 | 1 | |a Liu, Liwei |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Zhibing |e verfasserin |4 aut | |
| 700 | 1 | |a Yang, Song |e verfasserin |0 (orcid)0000-0003-1301-3030 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t International journal of biological macromolecules |d New York, NY [u.a.] : Elsevier, 1979 |g 248 |h Online-Ressource |w (DE-627)30089502X |w (DE-600)1483284-7 |w (DE-576)259270814 |x 1879-0003 |7 nnns |
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| 912 | |a GBV_ILN_213 | ||
| 912 | |a GBV_ILN_224 | ||
| 912 | |a GBV_ILN_230 | ||
| 912 | |a GBV_ILN_370 | ||
| 912 | |a GBV_ILN_602 | ||
| 912 | |a GBV_ILN_702 | ||
| 912 | |a GBV_ILN_2001 | ||
| 912 | |a GBV_ILN_2003 | ||
| 912 | |a GBV_ILN_2004 | ||
| 912 | |a GBV_ILN_2005 | ||
| 912 | |a GBV_ILN_2007 | ||
| 912 | |a GBV_ILN_2009 | ||
| 912 | |a GBV_ILN_2010 | ||
| 912 | |a GBV_ILN_2011 | ||
| 912 | |a GBV_ILN_2014 | ||
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| 912 | |a GBV_ILN_2061 | ||
| 912 | |a GBV_ILN_2064 | ||
| 912 | |a GBV_ILN_2106 | ||
| 912 | |a GBV_ILN_2110 | ||
| 912 | |a GBV_ILN_2111 | ||
| 912 | |a GBV_ILN_2112 | ||
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| 912 | |a GBV_ILN_2143 | ||
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| 912 | |a GBV_ILN_2153 | ||
| 912 | |a GBV_ILN_2190 | ||
| 912 | |a GBV_ILN_2232 | ||
| 912 | |a GBV_ILN_2336 | ||
| 912 | |a GBV_ILN_2470 | ||
| 912 | |a GBV_ILN_2507 | ||
| 912 | |a GBV_ILN_4035 | ||
| 912 | |a GBV_ILN_4037 | ||
| 912 | |a GBV_ILN_4112 | ||
| 912 | |a GBV_ILN_4125 | ||
| 912 | |a GBV_ILN_4242 | ||
| 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_4326 | ||
| 912 | |a GBV_ILN_4333 | ||
| 912 | |a GBV_ILN_4334 | ||
| 912 | |a GBV_ILN_4338 | ||
| 912 | |a GBV_ILN_4393 | ||
| 912 | |a GBV_ILN_4700 | ||
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10.1016/j.ijbiomac.2023.125892 doi (DE-627)ELV064578747 (ELSEVIER)S0141-8130(23)02787-3 DE-627 ger DE-627 rda eng 540 570 VZ BIODIV DE-30 fid 35.80 bkl 58.30 bkl Li, Zhenxing verfasserin aut Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. Eugenol derivatives Virtual screening Helicase inhibitor TMV activity Yang, Binxin verfasserin aut Ding, Yue verfasserin aut Meng, Jiao verfasserin aut Hu, Jinhong verfasserin aut Zhou, Xiang verfasserin (orcid)0000-0002-3589-9074 aut Liu, Liwei verfasserin aut Wu, Zhibing verfasserin aut Yang, Song verfasserin (orcid)0000-0003-1301-3030 aut Enthalten in International journal of biological macromolecules New York, NY [u.a.] : Elsevier, 1979 248 Online-Ressource (DE-627)30089502X (DE-600)1483284-7 (DE-576)259270814 1879-0003 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.80 Makromolekulare Chemie VZ 58.30 Biotechnologie VZ AR 248 |
| spelling |
10.1016/j.ijbiomac.2023.125892 doi (DE-627)ELV064578747 (ELSEVIER)S0141-8130(23)02787-3 DE-627 ger DE-627 rda eng 540 570 VZ BIODIV DE-30 fid 35.80 bkl 58.30 bkl Li, Zhenxing verfasserin aut Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. Eugenol derivatives Virtual screening Helicase inhibitor TMV activity Yang, Binxin verfasserin aut Ding, Yue verfasserin aut Meng, Jiao verfasserin aut Hu, Jinhong verfasserin aut Zhou, Xiang verfasserin (orcid)0000-0002-3589-9074 aut Liu, Liwei verfasserin aut Wu, Zhibing verfasserin aut Yang, Song verfasserin (orcid)0000-0003-1301-3030 aut Enthalten in International journal of biological macromolecules New York, NY [u.a.] : Elsevier, 1979 248 Online-Ressource (DE-627)30089502X (DE-600)1483284-7 (DE-576)259270814 1879-0003 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.80 Makromolekulare Chemie VZ 58.30 Biotechnologie VZ AR 248 |
| allfields_unstemmed |
10.1016/j.ijbiomac.2023.125892 doi (DE-627)ELV064578747 (ELSEVIER)S0141-8130(23)02787-3 DE-627 ger DE-627 rda eng 540 570 VZ BIODIV DE-30 fid 35.80 bkl 58.30 bkl Li, Zhenxing verfasserin aut Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. Eugenol derivatives Virtual screening Helicase inhibitor TMV activity Yang, Binxin verfasserin aut Ding, Yue verfasserin aut Meng, Jiao verfasserin aut Hu, Jinhong verfasserin aut Zhou, Xiang verfasserin (orcid)0000-0002-3589-9074 aut Liu, Liwei verfasserin aut Wu, Zhibing verfasserin aut Yang, Song verfasserin (orcid)0000-0003-1301-3030 aut Enthalten in International journal of biological macromolecules New York, NY [u.a.] : Elsevier, 1979 248 Online-Ressource (DE-627)30089502X (DE-600)1483284-7 (DE-576)259270814 1879-0003 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.80 Makromolekulare Chemie VZ 58.30 Biotechnologie VZ AR 248 |
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10.1016/j.ijbiomac.2023.125892 doi (DE-627)ELV064578747 (ELSEVIER)S0141-8130(23)02787-3 DE-627 ger DE-627 rda eng 540 570 VZ BIODIV DE-30 fid 35.80 bkl 58.30 bkl Li, Zhenxing verfasserin aut Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. Eugenol derivatives Virtual screening Helicase inhibitor TMV activity Yang, Binxin verfasserin aut Ding, Yue verfasserin aut Meng, Jiao verfasserin aut Hu, Jinhong verfasserin aut Zhou, Xiang verfasserin (orcid)0000-0002-3589-9074 aut Liu, Liwei verfasserin aut Wu, Zhibing verfasserin aut Yang, Song verfasserin (orcid)0000-0003-1301-3030 aut Enthalten in International journal of biological macromolecules New York, NY [u.a.] : Elsevier, 1979 248 Online-Ressource (DE-627)30089502X (DE-600)1483284-7 (DE-576)259270814 1879-0003 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.80 Makromolekulare Chemie VZ 58.30 Biotechnologie VZ AR 248 |
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10.1016/j.ijbiomac.2023.125892 doi (DE-627)ELV064578747 (ELSEVIER)S0141-8130(23)02787-3 DE-627 ger DE-627 rda eng 540 570 VZ BIODIV DE-30 fid 35.80 bkl 58.30 bkl Li, Zhenxing verfasserin aut Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. Eugenol derivatives Virtual screening Helicase inhibitor TMV activity Yang, Binxin verfasserin aut Ding, Yue verfasserin aut Meng, Jiao verfasserin aut Hu, Jinhong verfasserin aut Zhou, Xiang verfasserin (orcid)0000-0002-3589-9074 aut Liu, Liwei verfasserin aut Wu, Zhibing verfasserin aut Yang, Song verfasserin (orcid)0000-0003-1301-3030 aut Enthalten in International journal of biological macromolecules New York, NY [u.a.] : Elsevier, 1979 248 Online-Ressource (DE-627)30089502X (DE-600)1483284-7 (DE-576)259270814 1879-0003 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.80 Makromolekulare Chemie VZ 58.30 Biotechnologie VZ AR 248 |
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Eugenol derivatives Virtual screening Helicase inhibitor TMV activity |
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Li, Zhenxing @@aut@@ Yang, Binxin @@aut@@ Ding, Yue @@aut@@ Meng, Jiao @@aut@@ Hu, Jinhong @@aut@@ Zhou, Xiang @@aut@@ Liu, Liwei @@aut@@ Wu, Zhibing @@aut@@ Yang, Song @@aut@@ |
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2023-01-01T00:00:00Z |
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Li, Zhenxing |
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Li, Zhenxing ddc 540 fid BIODIV bkl 35.80 bkl 58.30 misc Eugenol derivatives misc Virtual screening misc Helicase inhibitor misc TMV activity Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening |
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540 570 VZ BIODIV DE-30 fid 35.80 bkl 58.30 bkl Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening Eugenol derivatives Virtual screening Helicase inhibitor TMV activity |
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insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening |
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Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening |
| abstract |
Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. |
| abstractGer |
Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. |
| abstract_unstemmed |
Plant diseases caused by malignant and refractory phytopathogenic viruses have considerably restricted crop yields and quality. To date, drug design targeting functional proteins or enzymes of viruses is an efficient and viable strategy to guide the development of new pesticides. Herein, a series of novel eugenol derivatives targeting the tobacco mosaic virus (TMV) helicase have been designed using structure-based virtual screening (SBVS). Structure-activity relationship indicated that 2 t displayed the most powerful bonding capability (K d = 0.2 μM) along with brilliant TMV helicase ATPase inhibitory potency (IC50 = 141.9 μM) and applausive anti-TMV capability (EC50 = 315.7 μg/mL), ostentatiously outperforming that of commercial Acyclovir (K d = 23.0 μM, IC50 = 183.7 μM) and Ribavirin (EC50 = 624.3 μg/mL). Molecular dynamics simulations and docking suggested ligand 2 t was stable and bound in the active pocket of the TMV helicase by multiple interactions. Given these superior properties, eugenol-based derivatives could be considered as the novel potential plant viral helicase inhibitors. Furthermore, this effective and feasible SBVS strategy established a valuable screening platform for helicase-targeted drug development. |
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Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening |
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| score |
7.399748 |