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<p>The emergence of SARS-CoV-2 has created a global medical crisis. Among potential therapeutic targets, the main protease (M<sup>pro</sup>) of this causative virus is one of the most extensively studied for drug development. In this study, molecular modeling approaches including drug-likeness assessment, pharmacokinetics (ADME) prediction, toxicity evaluation, molecular docking, and molecular dynamics (MD) simulation were integrated to explore potential inhibitors against SARS-CoV-2 M<sup>pro</sup>. From an initial pool of 65 phytochemicals derived from the antipyretic remedies Ya Ha Rak and Ya Khiao Hom, 30 compounds satisfying drug-likeness and pharmacokinetic criteria were selected for further evaluation. Docking studies identified isocodonocarpine (ISO) and sophoronol (SOP) as top candidates, demonstrating favorable docking scores of –&#xa0;35.56 and –&#xa0;37.66&#xa0;kJ/mol, respectively, with strong interactions involving the catalytic residue C145. MD simulations revealed stable protein–ligand complexes, supported by strong hydrogen bonds and van der Waals interactions, while binding free energy calculations using the MM-PBSA approach further validated their high binding affinities. These findings suggest that ISO and SOP are promising candidates for SARS-CoV-2 M<sup>pro</sup> inhibition, warranting further validation through in vitro and in vivo studies. This work provides valuable insights for developing effective antiviral drugs targeting SARS-CoV-2 M<sup>pro</sup>.</p> Graphical abstract <p></p>

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Discovery of isocodonocarpine and sophoronol from Thai medicinal herbs as potential inhibitors of SARS-CoV-2 main protease: a molecular modeling perspective

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Thitiya Boonma,
  • Bodee Nutho,
  • Bunleu Sungthong,
  • Somsak Nualkaew,
  • Ploenthip Puthongking,
  • Wiraphol Phimarn,
  • Chananya Rajchakom,
  • Ployvadee Sripadung,
  • Thanyada Rungrotmongkol,
  • Nadtanet Nunthaboot

摘要

The emergence of SARS-CoV-2 has created a global medical crisis. Among potential therapeutic targets, the main protease (Mpro) of this causative virus is one of the most extensively studied for drug development. In this study, molecular modeling approaches including drug-likeness assessment, pharmacokinetics (ADME) prediction, toxicity evaluation, molecular docking, and molecular dynamics (MD) simulation were integrated to explore potential inhibitors against SARS-CoV-2 Mpro. From an initial pool of 65 phytochemicals derived from the antipyretic remedies Ya Ha Rak and Ya Khiao Hom, 30 compounds satisfying drug-likeness and pharmacokinetic criteria were selected for further evaluation. Docking studies identified isocodonocarpine (ISO) and sophoronol (SOP) as top candidates, demonstrating favorable docking scores of – 35.56 and – 37.66 kJ/mol, respectively, with strong interactions involving the catalytic residue C145. MD simulations revealed stable protein–ligand complexes, supported by strong hydrogen bonds and van der Waals interactions, while binding free energy calculations using the MM-PBSA approach further validated their high binding affinities. These findings suggest that ISO and SOP are promising candidates for SARS-CoV-2 Mpro inhibition, warranting further validation through in vitro and in vivo studies. This work provides valuable insights for developing effective antiviral drugs targeting SARS-CoV-2 Mpro.

Graphical abstract