Medicinal plant-based saponins targeting COVID-19 Mpro in silico

• 作者: Mohd Rehan Shafiullah
• 来源期刊: 传统医学研究（英文版）
• 年，卷（期）: 2021,（3）
• 页码范围: 37-65
• 页数: 29页
• 语种: 英文
• DOI: 10.12032/TMR20201130210

摘要

Background: Recently, the Chinese scientists Liu et al. demonstrated a crystallized form of severe acute respiratory syndrome coronavirus-2 main protease (Mpro), 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) Mpro such as quercetin, cirsimaritin, hispidulin, and flavonoids. Methods: Library of herb-based bioactive saponins are analyzed with 6LU7 Mpro 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 Mpro. The conventional Western medicines, including hydroxychloroquine, chloroquine and nelfinavir, are used as positive controls for comparison. Results: Binding energies of 60 saponins with 6LU7 Mpro are obtained in which approximately 34 saponins are more effective on COVID-19 Mpro than hydroxychloroquine, chloroquine, and nelfinavir. 13 saponins exhibit high potency against COVID-19 Mpro 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.