Background:Recently,the Chinese scientists Liu et al.demonstrated a crystallized form of severe acute respiratory syndrome coronavirus-2 main protease(M^(pro)),the best target of the drug,which was published in Nature...Background:Recently,the Chinese scientists Liu et al.demonstrated a crystallized form of severe acute respiratory syndrome coronavirus-2 main protease(M^(pro)),the best target of the drug,which was published in Nature in June 2020.Many components of herbs are determined as the potential inhibitors of coronavirus disease 2019(COVID-19)M^(pro)such as quercetin,cirsimaritin,hispidulin,and flavonoids.Methods:Library of herb-based bioactive saponins are analyzed with 6LU7 M^(pro)using AutoDock tools 1.5.6,BIOVIA Discovery Studio 2017 R2,Chimera 1.13.1,and AutoDock Vina to evaluate their potency against COVID-19 M^(pro).The conventional Western medicines,including hydroxychloroquine,chloroquine and nelfinavir,are used as positive controls for comparison.Results:Binding energies of 60 saponins with 6LU7 M^(pro)are obtained in which approximately 34 saponins are more effective on COVID-19 M^(pro)than hydroxychloroquine,chloroquine,and nelfinavir.13 saponins exhibit high potency against COVID-19 M^(pro)due to more binding energies than 10 kcal/mol.Conclusion:Further research on all effective saponins is needed to evaluate the real medicinal potential against COVID-19.展开更多
Objective: To evaluate the cytotoxic activity of taraxerol isolated from the leaves of Pterospermum acerifolium and its EtOH extract against human breast, colon, and lung cancer cell lines and docking studies.Methods:...Objective: To evaluate the cytotoxic activity of taraxerol isolated from the leaves of Pterospermum acerifolium and its EtOH extract against human breast, colon, and lung cancer cell lines and docking studies.Methods: The structures of the isolated compounds were elucidated by several spectroscopic methods such as 1H-NMR,13C-NMR, DEPT-135, COSY, HSQC, and HMBC. The extract and isolated compound were analyzed for cytotoxic activity on MDA-MB-231, BT-549, A-549, and SW-480 cancer cell lines by MTT assay. Molecular docking was performed on software such as Chem3D pro 12.0.2.1076, Discovery Studio Visualizer, Auto Dock Tools-1.5.6 and Auto dock vina.Results: The extract and isolated compound taraxerol both displayed excellent inhibitory activity(IC50:80 mg/mL for extract and 160 mg/mL for compound) on breast cancer cell(MDA-MB-231). The docking studies show a strong affinity with PI3K(-9.8 Kcal/mol) and m TOR(-10.0 Kcal/mol).Conclusion: The results confirm that the extract and compound exhibited strong cytotoxicity on the MDA-MB-231 cancer cell. So, the extract and the compound may be useful in human chemotherapies.展开更多
文摘Background:Recently,the Chinese scientists Liu et al.demonstrated a crystallized form of severe acute respiratory syndrome coronavirus-2 main protease(M^(pro)),the best target of the drug,which was published in Nature in June 2020.Many components of herbs are determined as the potential inhibitors of coronavirus disease 2019(COVID-19)M^(pro)such as quercetin,cirsimaritin,hispidulin,and flavonoids.Methods:Library of herb-based bioactive saponins are analyzed with 6LU7 M^(pro)using AutoDock tools 1.5.6,BIOVIA Discovery Studio 2017 R2,Chimera 1.13.1,and AutoDock Vina to evaluate their potency against COVID-19 M^(pro).The conventional Western medicines,including hydroxychloroquine,chloroquine and nelfinavir,are used as positive controls for comparison.Results:Binding energies of 60 saponins with 6LU7 M^(pro)are obtained in which approximately 34 saponins are more effective on COVID-19 M^(pro)than hydroxychloroquine,chloroquine,and nelfinavir.13 saponins exhibit high potency against COVID-19 M^(pro)due to more binding energies than 10 kcal/mol.Conclusion:Further research on all effective saponins is needed to evaluate the real medicinal potential against COVID-19.
文摘Objective: To evaluate the cytotoxic activity of taraxerol isolated from the leaves of Pterospermum acerifolium and its EtOH extract against human breast, colon, and lung cancer cell lines and docking studies.Methods: The structures of the isolated compounds were elucidated by several spectroscopic methods such as 1H-NMR,13C-NMR, DEPT-135, COSY, HSQC, and HMBC. The extract and isolated compound were analyzed for cytotoxic activity on MDA-MB-231, BT-549, A-549, and SW-480 cancer cell lines by MTT assay. Molecular docking was performed on software such as Chem3D pro 12.0.2.1076, Discovery Studio Visualizer, Auto Dock Tools-1.5.6 and Auto dock vina.Results: The extract and isolated compound taraxerol both displayed excellent inhibitory activity(IC50:80 mg/mL for extract and 160 mg/mL for compound) on breast cancer cell(MDA-MB-231). The docking studies show a strong affinity with PI3K(-9.8 Kcal/mol) and m TOR(-10.0 Kcal/mol).Conclusion: The results confirm that the extract and compound exhibited strong cytotoxicity on the MDA-MB-231 cancer cell. So, the extract and the compound may be useful in human chemotherapies.
