爪哇霉素能否成为 SARS-Cov-2 C-3 类蛋白酶的潜在抑制剂?通过分子对接研究进行评估

Mohammed Rahmatullah
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引用次数: 7

摘要

目标电晕病毒 SARS-CoV-2(又称 COVID-19)已造成大流行,任何喘息的机会似乎都很遥远。自 2019 年 12 月底爆发以来,截至 2020 年 6 月 9 日,该病毒已在全球几乎所有国家感染了 7237929 人,造成 409630 人死亡。迄今为止,尽管科学家们尽了最大努力,但仍未发现任何针对 COVID-19 的疫苗或药物。本研究的目的是通过分子对接研究来评估存在于爪哇鼠尾草(Picrasma javanica)植物中的一些槲皮苷化合物(爪哇苷)与 COVID-19 的主要蛋白酶 [C3-like protease or 3CLpro, (PDB ID: 6LU7)]的结合能力。方法:在 AutodockVina 的帮助下进行分子对接(盲法)。结果我们观察到,在所研究的 12 种爪哇霉素中,有 9 种与 COVID-19 的主要蛋白酶有中等至较强的结合亲和力。此外,每种化合物都与蛋白酶的活性位点结合。我们观察到,爪哇霉素与蛋白酶抑制剂 N3 结合的区域。结论因此,爪哇霉素很可能是冠状病毒主要蛋白酶的抑制剂。由于蛋白酶在病毒复制过程中起着至关重要的作用,因此值得对爪哇霉素进行进一步研究,以确定其作为治疗药物的潜在用途。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Can Javanicins be Potential Inhibitors of SARS-Cov-2 C-3 like Protease? An Evaluation through Molecular Docking Studies
Objectives: Corona virus SARS-CoV-2, otherwise known as COVID-19 has created a pandemic from which any respite seems far away. Since its outbreak in late December in 2019, till as of June 9, 2020 the virus has infected 7,237,929 people throughout practically every country of the world and caused deaths of 409,630 persons. Thus far, despite the best efforts of scientists, any vaccine or drug against COVID-19 is yet to be discovered. The objective of the present study was to evaluate through molecular docking studies a number of quassinoid compounds (javanicins) present in the plant Picrasma javanica regarding their ability to bind to the main protease of COVID-19 [C3-like protease or 3CLpro, (PDB ID: 6LU7)]. Methods: Molecular docking (blind) were done with the help of AutodockVina. Results: We observed that of the twelve javanicins studied, nine showed moderate to strong binding affinities to the main protease of COVID-19. Furthermore, the binding in each case was to the active site of the protease. We observed that the javacinins bound to the region, which the protease inhibitor N3 has been shown to bind. Conclusion: It is therefore very likely that the javanicins are inhibitors of the coronavirus main protease. Since the protease plays an essential part in viral replication, javanicins merit further study for their potential use as therapeutic agents.
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