作为 SAR-CoV-2 潜在多靶点抑制剂的迷迭香酸:一种硅学虚拟筛选方法

Sumit Kumar, Vikash Kumar
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引用次数: 0

摘要

迷迭香酸是一种存在于迷迭香和柠檬香膏等多种植物中的天然化合物,它可能是一种针对 SARS-CoV-2 的多靶点抑制剂,SARS-CoV-2 是一种对 COVID-19 负责的病毒株。SARS-CoV-2 是 S1 和 S2 亚基的融合蛋白,有多种前体血管紧张素转换酶 2(ACE2)、跨膜丝氨酸蛋白酶 2(TMPRSS2)、木瓜蛋白酶样蛋白酶(PLpro)和 3-糜蛋白酶样蛋白酶(3CLpro)。本文报告的主要内容是迷迭香酸与 SARS-CoV-2 的化学作用,详细介绍了迷迭香酸与 SARS-CoV-2 各种前体的定量研究。此外,还研究了迷迭香酸在与四种不同的 SARS-CoV-2 前体相互作用时的构象灵活性。这项研究深入分析了各个方面,包括几何参数、原子电荷、最高占位和最低未占位分子轨道之间的能隙、偶极矩以及非共价相互作用(NCI)分析。此外,该研究还结合了分子对接技术和全面的量子化学计算,以提供全面的见解。玫瑰苷酸有望成为一种多功能的 SARS-CoV-2 抑制剂,SARS-CoV-2 是导致 COVID-19 的病毒。它可以靶向病毒的多个关键前体,包括 TMPRSS2、血管紧张素转换酶 2、3CLpro 和 PLpro(存在于由 S1 和 S2 亚基组成的融合蛋白中)。松香酸的适应性结构使其能够有效地与这些前体相互作用。结合分子对接和量子力学,研究结果表明迷迭香酸具有作为多靶点 SARS-CoV-2 抑制剂的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Rosmarinic Acid as a Potential Multi-targeted Inhibitor for SAR-CoV-2: An In silico Virtual Screening Approach
Rosmarinic acid, a natural compound found in various plants like rosemary and lemon balm, may have potential as a multi-targeted inhibitor for SARS-CoV-2, a strain of virus responsible for COVID-19. SARS-CoV-2, a fusion protein of S1 and S2 subunits, has multiple precursors angiotensin-converting enzyme2 (ACE2), transmembrane serine protease 2 (TMPRSS2), papain-like protease (PLpro), and 3-chymotrypsin-like protease (3CLpro). The chemical interaction of Rosmarinic acid with SARS-CoV-2 is of major interest reported here. The quantitative study of Rosmarinic acid with various precursors of SARS-CoV-2 has been accounted for in detail. Furthermore, the conformational flexibility of Rosmarinic acid has also been investigated during the interaction with four different precursors of SARS-CoV-2. This investigation delves deeply into the analysis of various aspects, including geometric parameters, atomic charge, the energy gap between the highest occupied and lowest unoccupied molecular orbitals, dipole moments, and the analysis of non-covalent interactions (NCI). Furthermore, the study incorporates molecular docking techniques in conjunction with thorough quantum chemical calculations to provide comprehensive insights. Rosmarinic acid shows promise as a versatile inhibitor of SARS-CoV-2, the virus responsible for COVID-19. It can target multiple key precursors of the virus, including TMPRSS2, angiotensin- converting enzyme2, 3CLpro, and PLpro, found in the fusion protein comprising S1 and S2 subunits. This study delves into the quantitative analysis of Rosmarinic acid's interactions with these precursors. Its adaptable structure allows it to engage with them effectively. Various molecular parameters, including atomic charge, energy gap between molecular orbitals, dipole moment, and noncovalent interactions, are comprehensively explored. Combining molecular docking and quantum mechanics, the findings suggest Rosmarinic acid's potential as a multi-targeted SARS-CoV-2 inhibitor.
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