Scholarlink

<p>Medicinal plants are considered rich sources of bioactive compounds with potential antiviral properties. In this study, the inhibitory effects of major phenolic compounds from Zingiber officinale (ginger), including gingerol, paradol, and shogaol, were investigated against the main protease (Mpro) of SARS-CoV-2, a critical enzyme for viral replication. The three-dimensional structures of the ligands and target protein were retrieved from PubChem and the RCSB Protein Data Bank, respectively. The pharmacokinetic and toxicity profiles of the compounds were assessed using the SwissADME and ProTox-II servers, which revealed favorable ADMET characteristics and a low toxicity profile for all selected compounds. Molecular docking was conducted using AutoDock 4.2 to predict the binding affinity and interaction modes of the ligands with Mpro. Among the tested compounds, shogaol exhibited the strongest binding affinity (–&#xa0;9.95&#xa0;kcal/mol) and formed stable hydrogen and hydrophobic interactions with key active site residues. To validate the docking results and further explore the stability of the ligand–protein complexes under physiological conditions, molecular dynamics (MD) simulations were performed for 500 ns using the GROMACS software. The MD analysis showed that the shogaol-Mpro complex had the lowest RMSD and consistent hydrogen bonding throughout the simulation, confirming its stable binding behavior. These findings suggest that ginger-derived phenolic compounds, particularly shogaol, may serve as promising candidates for the development of novel therapeutics targeting COVID-19 main protease.</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

Pharmacokinetic, toxicological, and molecular interaction assessment of ginger-derived phenolics for SARS-CoV-2 main protease Inhibition

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年7月28日

查看全文
  • Mehdi Yoosefian,
  • Arefeh Esmaeili,
  • Kasim Sakran Abass

摘要

Medicinal plants are considered rich sources of bioactive compounds with potential antiviral properties. In this study, the inhibitory effects of major phenolic compounds from Zingiber officinale (ginger), including gingerol, paradol, and shogaol, were investigated against the main protease (Mpro) of SARS-CoV-2, a critical enzyme for viral replication. The three-dimensional structures of the ligands and target protein were retrieved from PubChem and the RCSB Protein Data Bank, respectively. The pharmacokinetic and toxicity profiles of the compounds were assessed using the SwissADME and ProTox-II servers, which revealed favorable ADMET characteristics and a low toxicity profile for all selected compounds. Molecular docking was conducted using AutoDock 4.2 to predict the binding affinity and interaction modes of the ligands with Mpro. Among the tested compounds, shogaol exhibited the strongest binding affinity (– 9.95 kcal/mol) and formed stable hydrogen and hydrophobic interactions with key active site residues. To validate the docking results and further explore the stability of the ligand–protein complexes under physiological conditions, molecular dynamics (MD) simulations were performed for 500 ns using the GROMACS software. The MD analysis showed that the shogaol-Mpro complex had the lowest RMSD and consistent hydrogen bonding throughout the simulation, confirming its stable binding behavior. These findings suggest that ginger-derived phenolic compounds, particularly shogaol, may serve as promising candidates for the development of novel therapeutics targeting COVID-19 main protease.