Inhibitory effects of selected isoquinoline alkaloids against main protease (M^pro) of SARS-CoV-2, in silico study.

In Silico Pharmacology Pub Date : 2022-03-14 eCollection Date: 2022-01-01 DOI:10.1007/s40203-022-00122-4

Morteza Sadeghi, Mehran Miroliaei

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Abstract

The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a global threat. Despite the production of various vaccines and different treatments, finding natural compounds to control COVID-19 is still a challenging task. Isoquinoline alkaloids are naturally occurring compounds known to have some potential antiviral activity. In this study, ten abundant isoquinoline alkaloids with antiviral activity were selected to analyze the preventive effect on COVID-19. A scrutinized evaluation based on Lipinski's rule showed that one out of ten compounds was toxic. Based on molecular docking analysis using Autodock software one of the best molecules with maximum negative binding energy was selected for further analysis. The Gromacs simulation analysis revealed that Coptisine has more action against active site M^pro of COVID-19. Overall, to make a rational design of various preventive analogues that inhibit the COVID-19, associated in vitro and in vivo analyses are needed to confirm this claim.

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选定的异喹啉生物碱对 SARS-CoV-2 主要蛋白酶（Mpro）的抑制作用硅学研究。

由严重急性呼吸系统综合征冠状病毒 2（SARS-CoV-2）引起的 COVID-19 大流行已成为全球性威胁。尽管生产了各种疫苗和不同的治疗方法，但寻找控制 COVID-19 的天然化合物仍然是一项具有挑战性的任务。异喹啉生物碱是已知具有潜在抗病毒活性的天然化合物。本研究选择了十种具有抗病毒活性的丰富异喹啉生物碱，以分析其对 COVID-19 的预防效果。根据利宾斯基法则进行的仔细评估显示，十个化合物中有一个具有毒性。根据使用 Autodock 软件进行的分子对接分析，选择了其中一个负结合能最大的最佳分子进行进一步分析。Gromacs 模拟分析表明，Coptisine 对 COVID-19 的活性位点 Mpro 的作用更大。总之，为了合理设计各种抑制 COVID-19 的预防性类似物，需要进行相关的体外和体内分析来证实这一说法。

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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In Silico Pharmacology

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