Molecular Docking Demonstration of the Liquorice Chemical Molecules on the Protease and ACE2 of COVID-19 Virus.

Q4 Pharmacology, Toxicology and Pharmaceutics

Current Enzyme Inhibition Pub Date : 2020-12-28 DOI:10.2174/1573408016999201228193118

I. Koyuncu, M. Durgun, Nuri Yorulmaz, Ş. Toprak, Ataman Gonel, N. Bayraktar, Murat Çağlayan

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引用次数: 4

Abstract

COVID-19 has spread rapidly in many countries of the world and poses a serious threat to global public health, yet no specific drug has been identified or currently available for its treatment. Since it may take years to design a drug for treatment, the shortest and most effective way now is to screen the available drugs or active substances by molecular docking methods. The aim of this study is to investigate the potential for use in COVID-19 treatment by investigating the inhibitory effects of Glycyrrhiza glabra main active ingredients on COVID-19 main protease (SARS-CoV-2,), SARS-CoV-2 - ACE2 Complex and ACE-2 by molecular docking method, which are known to have antiviral effects on SARS-CoV. Molecular docking was performed by use of Autodock 4.2 to analyse the probability of docking. Several compounds that extracted from the root of the licorice plant (glycyrrhizic acid, glabridin, 6-azauridine, pyrazofurin and mycophenolic acid) was docked COVID-19 Mpro and docking results were analysed by Autodock 4.2 and Biovia Discovery Studio Visualizer 2020. The evaluation was based on the docking score (binding energies) calculated by Autodock 4.2. Nelfinavir was used as standards for comparison. As a result of the study, the compounds of Glabridin in COVID-19 main protease (6LU7), ACE-2 (1R4L) and SARS-CoV-2, - ACE2 Complex (6LZG) have very low binding energy (-8.75 to -7.64) and low potential to inhibition constant has been found to have. These results suggests that Glabridin appeared to have the best potential to act as a COVID-19 Mpro inhibitors. However, further research is necessary to investigate their potential medicinal use.

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甘草化学分子对新冠病毒蛋白酶和ACE2的分子对接论证。

新冠肺炎已在世界许多国家迅速传播，并对全球公共卫生构成严重威胁，但尚未确定或目前可用于治疗的特效药。由于设计一种治疗药物可能需要数年时间，目前最短、最有效的方法是通过分子对接方法筛选可用的药物或活性物质。本研究的目的是通过分子对接方法研究光甘草主要活性成分对新冠肺炎主要蛋白酶（SARS-CoV-2，已知其对严重急性呼吸系统综合征冠状病毒具有抗病毒作用。通过使用Autodock 4.2进行分子对接以分析对接的概率。从甘草植物根中提取的几种化合物（甘草酸、glabridin、6-氮杂尿苷、吡唑脲和麦考酚酸）对接新冠肺炎Mpro，并通过Autodock 4.2和BioviaDiscovery Studio Visualizer 2020分析对接结果。评估基于Autodock 4.2计算的对接得分（结合能）。奈勒芬那韦被用作对照品。研究结果表明，新冠肺炎主要蛋白酶（6LU7）、ACE-2（1R4L）和SARS-CoV-2，-ACE2复合物（6LZG）中的格拉布里丁化合物具有非常低的结合能（-8.75至-7.64），并且对抑制剂的潜力很低。这些结果表明，格拉布里丁似乎具有作为新冠肺炎Mpro抑制剂的最佳潜力。然而，有必要进一步研究它们的潜在药用价值。

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

Current Enzyme Inhibition Pharmacology, Toxicology and Pharmaceutics-Drug Discovery

CiteScore

1.30

自引率

0.00%

发文量

期刊介绍： Current Enzyme Inhibition aims to publish all the latest and outstanding developments in enzyme inhibition studies with regards to the mechanisms of inhibitory processes of enzymes, recognition of active sites, and the discovery of agonists and antagonists, leading to the design and development of new drugs of significant therapeutic value. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of enzymes that can be exploited for drug development. Current Enzyme Inhibition is an essential journal for every pharmaceutical and medicinal chemist who wishes to have up-to-date knowledge about each and every development in the study of enzyme inhibition.