Docking Based Identification of Bioactive Diosmin as Potential Multi-Targeted Anti SARS-Cov-2 Agent

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2022-07-28 DOI:10.29356/jmcs.v66i3.1683

D. Panigrahi, B. Behera, S. Sahu

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引用次数: 0

Abstract

Abstract. The pandemic COVID-19, caused by the organism severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) belongs to the family Coronoviridae has become a serious global healthcare crisis. The biggest demand of the present time is to develop efficacious medication for the treatment of SARS-CoV-2. In the present study, we performed the interaction of 50 flavonoids selected from the Pubchem database, with five efficacious protein targets for SARS-CoV-2: main protease (Mpro), spike glycoprotein-receptor binding domain (SGp-RBD), RNA-dependent RNA polymerase (RdRp), angiotensin converting enzyme-2 (ACE-2) and non-structural protein15 (NSP15, an endonuclease). All the work involve in the present study was accomplished by using Maestro 12.4 (Schrodinger Suite) to obtain the docking scores and ADME-T study result of selected ligands with the five effective target proteins of SARS-CoV-2. Molecular docking-based results indicated that diosmin has the most favorable docking scores -10.16, -11.52, -9.75, -11.25 and -10.25 kcal/mol for the Mpro, SGp-RBD, ACE-2, RdRp and NSP-15 protein targets and had acceptable drug suitability as a therapeutic agent against COVID-19. The structure of this compound can be further useful to medicinal chemists, pharmacologists, and clinicians for efficiently discovering or developing effective drugs to cure COVID-19.

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基于对接的生物活性薯蓣皂苷多靶点抗SARS-Cov-2药物鉴定

摘要由冠状病毒科严重急性呼吸综合征冠状病毒-2 (SARS-CoV-2)引起的COVID-19大流行已成为一场严重的全球卫生保健危机。目前最大的需求是开发治疗新冠病毒的有效药物。在本研究中，我们从Pubchem数据库中选择了50种黄酮类化合物，与5种有效的SARS-CoV-2蛋白靶点进行了相互作用:主蛋白酶(Mpro)、刺突糖蛋白受体结合域(SGp-RBD)、RNA依赖性RNA聚合酶(RdRp)、血管紧张素转换酶-2 (ACE-2)和非结构蛋白15 (NSP15，一种核酸内切酶)。本研究所涉及的所有工作均使用Maestro 12.4 (Schrodinger Suite)软件完成，获得所选配体与SARS-CoV-2的5种有效靶蛋白的对接分数和ADME-T研究结果。基于分子对接的结果表明，地敌明对Mpro、SGp-RBD、ACE-2、RdRp和NSP-15蛋白靶点的对接评分为-10.16、-11.52、-9.75、-11.25和-10.25 kcal/mol，具有良好的药物适应性。这种化合物的结构可以进一步帮助药物化学家、药理学家和临床医生有效地发现或开发治疗COVID-19的有效药物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.