期刊
JOURNAL OF TRADITIONAL AND COMPLEMENTARY MEDICINE
卷 12, 期 1, 页码 16-34出版社
ELSEVIER
DOI: 10.1016/j.jtcme.2021.05.001
关键词
COVID-19; C. officinalis L.; Triterpenes; Computational studies; SAR
This study discovered potential antiviral compounds from natural products and investigated their inhibitory activities against SARS-CoV-2 through molecular docking and molecular dynamics simulations. The results showed that these compounds have promising affinity and activity against the M-protein of SARS-CoV-2, suggesting their potential as new drug candidates for treating COVID-19.
Background and aim: The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority for human beings due to the severity of the global health pandemic caused by COVID-19. To this end, natural products can provide therapeutic alternatives that could be employed as an effective safe treatment for COVID-19. Experimental procedure: Twelve compounds were isolated from the aerial parts of C. officinalis L. and investigated for their inhibitory activities against SARS-CoV-2 M-pro compared to its co-crystallized N3 inhibitor using molecular docking studies. Furthermore, a 100 ns MD simulation was performed for the most active two promising compounds, Calendulaglycoside A (SAP5) and Osteosaponin-I (SAP8). Results and conclusion: At first, molecular docking studies showed interesting binding scores as compared to the N3 inhibitor. Calendulaglycoside A (SAP5) achieved a superior binding than the co crystallized inhibitor indicating promising affinity and intrinsic activity towards the M-pro of SARS-CoV2 as well. Moreover, findings illustrated preferential stability for SAP5 within the M-pro pocket over that of N3 beyond the 40 ns MD simulation course. Structural preferentiality for triterpene-M-pro binding highlights the significant role of 17 beta-glucosyl and carboxylic 3 alpha-galactosyl I moieties through high electrostatic interactions across the MD simulation trajectories. Furthermore, this study clarified a promising SAR responsible for the antiviral activity against the SARS-CoV-2 M-pro and the design of new drug candidates targeting it as well. The above findings could be promising for fast examining the previously isolated triterpenes both pre-clinically and clinically for the treatment of COVID-19. (C) 2021 Center for Food and Biomolecules, National Taiwan University. Production and hosting by Elsevier Taiwan LLC.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据