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对可能干扰严重急性呼吸综合征冠状病毒2（SARS-CoV-2）刺突蛋白激活、病毒RNA复制和翻译后修饰的美国食品药品监督管理局（FDA）批准的真菌源药物进行计算筛选：一种多靶点方法。

Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach.

作者信息

Singh Rajveer, Gautam Anupam, Chandel Shivani, Sharma Vipul, Ghosh Arijit, Dey Dhritiman, Roy Syamal, Ravichandiran V, Ghosh Dipanjan

机构信息

National Institute of Pharmaceutical Education and Research, Kolkata, 700054 India.

Institute for Bioinformatics and Medical Informatics, University of Tübingen, Sand 14, 72076 Tübingen, Germany.

出版信息

In Silico Pharmacol. 2021 Apr 4;9(1):27. doi: 10.1007/s40203-021-00089-8. eCollection 2021.

DOI:10.1007/s40203-021-00089-8
PMID:33842191
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8019482/
Abstract

UNLABELLED

Coronavirus spread is an emergency reported globally, and a specific treatment strategy for this significant health issue is not yet identified. COVID-19 is a highly contagious disease and needs to be controlled promptly as millions of deaths have been reported. Due to the absence of proficient restorative alternatives and preliminary clinical restrictions, FDA-approved medications can be a decent alternative to deal with the coronavirus malady (COVID-19). The present study aims to meet the imperative necessity of effective COVID-19 drug treatment with a computational multi-target drug repurposing approach. This study focused on screening the FDA-approved drugs derived from the fungal source and its derivatives against the SARS-CoV-2 targets. All the selected drugs showed good binding affinity towards these targets, and out of them, bromocriptine was found to be the best candidate after the screening on the COVID-19 targets. Further, bromocriptine is analyzed by molecular simulation and MM-PBSA study. These studies suggested that bromocriptine can be the best candidate for TMPRSS2, Main protease, and RdRp protein.

SUPPLEMENTARY INFORMATION

The online version contains supplementary material available at 10.1007/s40203-021-00089-8.

摘要

未标注

冠状病毒传播是全球报告的紧急情况，针对这一重大健康问题的具体治疗策略尚未确定。新型冠状病毒肺炎（COVID-19）是一种高传染性疾病，由于已报告数百万例死亡病例，需要迅速加以控制。由于缺乏有效的治疗选择和初步临床限制，美国食品药品监督管理局（FDA）批准的药物可能是应对冠状病毒病（COVID-19）的不错选择。本研究旨在通过计算多靶点药物重新利用方法满足有效治疗COVID-19药物的迫切需求。本研究重点筛选了FDA批准的源自真菌的药物及其衍生物针对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）靶点的作用。所有选定药物对这些靶点均显示出良好的结合亲和力，其中，经对COVID-19靶点筛选后发现溴隐亭是最佳候选药物。此外，通过分子模拟和MM-PBSA研究对溴隐亭进行了分析。这些研究表明，溴隐亭可能是跨膜丝氨酸蛋白酶2（TMPRSS2）、主要蛋白酶和RNA依赖性RNA聚合酶（RdRp）蛋白的最佳候选药物。

补充信息

网络版包含可在10.1007/s40203-021-00089-8获取的补充材料。

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