Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, India.
J Biomol Struct Dyn. 2022 Apr;40(7):3003-3010. doi: 10.1080/07391102.2020.1844058. Epub 2020 Nov 12.
COVID-19, caused by novel coronavirus or SARS-CoV-2, is a viral disease which has infected millions worldwide. Considering the urgent need of the drug for fighting against this infectious disease, we have performed in-silico drug repurposing followed by molecular dynamics (MD) simulation and MM-GBSA calculation. The main protease (M) is one of the best-characterized drug targets among coronaviruses, therefore, this was screened for already known FDA approved drugs and some natural compounds. Comparison of docking and MD simulation results of complexes of drugs with that of inhibitor N3 (experimentally obtained) suggests EGCG, withaferin, dolutegravir, artesunate as potential inhibitors of the main protease (M). Further, in silico docking and MD simulation suggest that EGCG analogues ZINC21992196 and ZINC 169337541 may act as a better inhibitor.Communicated by Ramaswamy H. Sarma.
新型冠状病毒（SARS-CoV-2）引发的 COVID-19 是一种病毒性疾病，已在全球范围内感染了数百万人。鉴于对抗这种传染病的药物的迫切需求，我们已经进行了计算机药物重定位，随后进行了分子动力学（MD）模拟和 MM-GBSA 计算。主蛋白酶（M）是冠状病毒中研究最充分的药物靶标之一，因此，我们对已批准用于 FDA 的药物和一些天然化合物进行了筛选。与实验获得的抑制剂 N3 的药物复合物的对接和 MD 模拟结果的比较表明，EGCG、withaferin、dolutegravir 和青蒿琥酯可能是主蛋白酶（M）的潜在抑制剂。此外，计算机对接和 MD 模拟表明，EGCG 类似物 ZINC21992196 和 ZINC169337541 可能作为更好的抑制剂。由 Ramaswamy H. Sarma 传达。
