利用分子对接分析评价某些药用植物化合物作为新型冠状病毒(COVID-19)新的潜在抑制剂

In Silico Pharmacology Pub Date : 2021-01-06 eCollection Date: 2021-01-01 DOI:10.1007/s40203-020-00073-8
Ayat Ahmed Alrasheid, Mazin Yousif Babiker, Talal Ahmed Awad
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引用次数: 37

摘要

SARS-CoV-2是2019年12月在中国出现的一种新型冠状病毒,近年来,新型抗病毒药物的开发取得了很大进展,天然产物是潜在和新型抗病毒药物的重要来源。本研究旨在利用分子对接方法,评估药用植物中存在的一些生物活性化合物作为潜在的COVID-19抑制剂。对接研究由分子操作环境软件(MOE)完成。本研究共筛选了20个化合物;这些化合物是根据它们的化学来源分类和它们的抗病毒活性从文献中选择的。这些化合物可能用于抑制COVID-19感染。结果证明了这种筛选策略的有效性,它可以导致对新传染病的快速药物发现。结果表明,从药用植物中分离得到的许多化合物,如;没食子酸(- 17.45)、槲皮素(- 15.81)、柚皮苷(- 14.50)、辣椒素(- 13.90)和精神碱(- 13.5)是新型抗病毒药物的重要来源。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis.

Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis.

Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis.

Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis.

SARS-CoV-2 is a new strain of coronavirus that appeared in China in December 2019, in recent years, great progress has been made in developing new antiviral drugs, and natural products, are important sources of potential and new antiviral drugs. The present study aimed to assess some biologically active compounds present in medicinal plants as potential COVID-19 inhibitors, using molecular docking methods. The Docking study was performed by Molecular Operating Environment software (MOE). About 20 Compounds were screened in this study; these compounds were selected based on classification of their chemical origin and their antiviral activity from literature. These compounds might be used to inhibit COVID-19 infection. The results demonstrate the effectiveness of this screening strategy, which can lead to rapid drug discovery in response to new infectious diseases. The results showed that many compounds isolated from medicinal plants such as; Gallic acid (- 17.45), Quercetin (- 15.81), Naringin (- 14.50), Capsaicin (- 13.90), and Psychotrine (- 13.5) are important sources for novel antiviral drugs targeting COVID-19.

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