Scholarlink

<p>In the fight against contagious diseases, COrona VIrus disease 2019 (COVID -19) has been a formidable oponent. The SARS-CoV-2 virus, the etiological agent of COVID-19 continues to pose global health risks due to the ongoing mutations and post-COVID complications. Inhibiting the binding site of the SARS-CoV-2 Main Protease (M<sup>Pro</sup>), with suitable inhibitors represents a promising therapeutic strategy to contain the pandemic. Flavonols, a class of flavonoid phytochemicals, exhibit a wide spectrum of biological activities. In this study, we assessed the inhibitory potential of 15 flavonols, using a multifaceted computational approach that included PASS prediction, molecular docking, Molecular Dynamics (MD) simulations and ADMET analysis. Our results identified Kaempferol as a potent M<sup>Pro</sup> inhibitor, characterised by minimal RMSD, minimal RMSF and optimal Rg values. Furthermore, Kaempferol exhibited a superior safety profile and good oral bioavailability, outperforming the FDA—approved antiviral-Molnupiravir.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Deciphering the potential of flavonols as SARS-CoV-2 MPro inhibitors: an in silico investigation using pass prediction, molecular docking, molecular dynamics simulation and ADMET analysis

  • 期刊论文

  • 发表日期：

    2026年2月19日

查看全文
  • Athira E,
  • Jibin K. Varughese,
  • Shinta Davis,
  • Deepthi Jose,
  • Vijisha K. Rajan

摘要

In the fight against contagious diseases, COrona VIrus disease 2019 (COVID -19) has been a formidable oponent. The SARS-CoV-2 virus, the etiological agent of COVID-19 continues to pose global health risks due to the ongoing mutations and post-COVID complications. Inhibiting the binding site of the SARS-CoV-2 Main Protease (MPro), with suitable inhibitors represents a promising therapeutic strategy to contain the pandemic. Flavonols, a class of flavonoid phytochemicals, exhibit a wide spectrum of biological activities. In this study, we assessed the inhibitory potential of 15 flavonols, using a multifaceted computational approach that included PASS prediction, molecular docking, Molecular Dynamics (MD) simulations and ADMET analysis. Our results identified Kaempferol as a potent MPro inhibitor, characterised by minimal RMSD, minimal RMSF and optimal Rg values. Furthermore, Kaempferol exhibited a superior safety profile and good oral bioavailability, outperforming the FDA—approved antiviral-Molnupiravir.