Novel Coronavirus (SARS-CoV-2) Main Protease: Molecular docking of Puerarin as a Potential inhibitor

Q4 Biochemistry, Genetics and Molecular Biology

Malaysian Journal of Biochemistry and Molecular Biology Pub Date : 2020-06-26 DOI:10.21203/rs.3.rs-37794/v1

O. Ojo, A. B. Ojo, O. Taiwo, O. Oluba

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引用次数: 5

Abstract

SARS-CoV-2 a single stranded RNA virus which triggered the global pandemic Coronavirus Disease- 2019 (COVID-2019). It has infected about 2,844,712 patients and brought forth mortality rate to about 201,315 among 216 countries as cited by WHO. Drugs including Chloroquine and Hydroxychloroquine derivatives are being administered in most urgent cases; although, with probable side effects to people with metabolic disorders. Thus, unavailability of authorized drugs and treatment for this pandemic demands the research world to discover natural compounds with potency to cure it. This paper assesses the isoflavonoid puerarin from Pueraria lobata as a possible inhibitor of the main protease of SARS-COV-2 (Mpro) via in silico approach, for example molecular docking, Lipinski’s rule of five and toxicity prediction (ADME). Puerarin revealed high binding affinity with the target site of SARS-CoV-2 main protease. This compound slightly meets the criteria of Lipinski’s rule and does not possess properties that could cause adverse effects in humans thus, making puerarin a potential drug candidate to investigate for its usage against COVID-19.

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新型冠状病毒(SARS-CoV-2)主蛋白酶:葛根素作为潜在抑制剂的分子对接

严重急性呼吸系统综合征冠状病毒2型是一种单链RNA病毒，引发了2019年全球大流行性冠状病毒病（COVID-2019）。据世界卫生组织援引，该病已感染约2844712名患者，使216个国家的死亡率达到约201315人。包括氯喹和羟氯喹衍生物在内的药物正在最紧急的情况下使用；尽管对代谢紊乱的人可能有副作用。因此，由于无法获得针对这一流行病的授权药物和治疗方法，研究界需要发现具有治疗效力的天然化合物。本文通过计算机模拟方法，例如分子对接，评估了葛根中的异黄酮葛根素可能是严重急性呼吸系统综合征冠状病毒2型主要蛋白酶（Mpro）的抑制剂，利平斯基五律与毒性预测（ADME）。葛根素与严重急性呼吸系统综合征冠状病毒2型主要蛋白酶的靶位点具有高结合亲和力。该化合物略微符合利平斯基规则的标准，并且不具有可能对人体造成不良影响的特性，因此使葛根素成为研究其抗新冠肺炎用途的潜在候选药物。

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

Malaysian Journal of Biochemistry and Molecular Biology Biochemistry, Genetics and Molecular Biology-Biochemistry

CiteScore

0.40

自引率

0.00%

发文量

期刊介绍： Malaysian Journal of Biochemistry and Molecular Biology (MJBMB) was founded by the Malaysian Society for Biochemistry and Molecular Biology (MSBMB) in the year 1997. It was published two times a year prior to 2010. From 2016 onwards, the journal will be published ONLINE 3 times per year, in April, August and December. The journal publishes research papers in all areas of biochemistry, biophysics and molecular biology, which include DNA and RNA biology, gene expression, glycobiology, enzymology, protein structure and function, lipid chemistry, membranes, immunology, plant biochemistry and physiology, microbiology, immunology, natural product chemistry, biomedical science, research methods and bioinformatics.