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<p>This study aims to analyze the inhibitory action of the phytochemicals of <i>Hedychium spicatum</i> by computational docking studies, molecular dynamics simulations, and ADMET studies. For this, natural metabolites were taken from the IMPPAT and KNApSAcK databases. The crystallographic structure of the molecular target cyclooxygenase-2 (COX-2) was obtained from the RCSB PDB (PDB ID: 5IKR). Mefenamic acid, a well-known nonsteroidal anti-inflammatory drug (NSAID), was used as the standard for comparative analysis. Computational docking analysis was performed using Schrödinger’s Glide, an option based on scoring functions. MD simulations were performed, followed by statistical analysis that included RMSD, RMSF, RoG, and H-bond analysis. MMGBSA analysis revealed optimal binding affinities (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\Delta G_{\text {bind}}\)</EquationSource> </InlineEquation>) with molecular targets HS6428435 (<i>cis</i>-Sesquisabinene hydrate), HS519857 (Cubenol), and HS7439 (Carvone), with values of −&#xa0;37.32, −&#xa0;32.20, and −&#xa0;26.31 kcal/mol, respectively. Notably, HS6428435 exhibits a strong binding affinity of −&#xa0;37.32 kcal/mol, compared to the standard drug, which has a binding affinity of −&#xa0;35.28 kcal/mol, making it a more favorable alternative. These results indicated that <i>cis</i>-Sesquisabinene hydrate could be one of the potential ligands for the treatment of inflammatory conditions. The druggability of the suggested compounds is confirmed by the in-silico ADMET study. This work will later serve as a foundation for experimental investigations conducted both <i>in vitro</i> and <i>in vivo</i> to confirm the anti-inflammatory capabilities of the same.</p>

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In-silico evaluation of Hedychium spicatum phytochemicals as potential COX-2 inhibitors: molecular docking, dynamics simulation, and ADMET analysis

  • 期刊论文

  • 发表日期：

    2026年1月8日

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  • Manju Singh,
  • Aman Sharma,
  • Dheeraj Kumar Chaurasia,
  • Ashok Kumar Patel,
  • Shivani Ghildiyal

摘要

This study aims to analyze the inhibitory action of the phytochemicals of Hedychium spicatum by computational docking studies, molecular dynamics simulations, and ADMET studies. For this, natural metabolites were taken from the IMPPAT and KNApSAcK databases. The crystallographic structure of the molecular target cyclooxygenase-2 (COX-2) was obtained from the RCSB PDB (PDB ID: 5IKR). Mefenamic acid, a well-known nonsteroidal anti-inflammatory drug (NSAID), was used as the standard for comparative analysis. Computational docking analysis was performed using Schrödinger’s Glide, an option based on scoring functions. MD simulations were performed, followed by statistical analysis that included RMSD, RMSF, RoG, and H-bond analysis. MMGBSA analysis revealed optimal binding affinities ( \(\Delta G_{\text {bind}}\) ) with molecular targets HS6428435 (cis-Sesquisabinene hydrate), HS519857 (Cubenol), and HS7439 (Carvone), with values of − 37.32, − 32.20, and − 26.31 kcal/mol, respectively. Notably, HS6428435 exhibits a strong binding affinity of − 37.32 kcal/mol, compared to the standard drug, which has a binding affinity of − 35.28 kcal/mol, making it a more favorable alternative. These results indicated that cis-Sesquisabinene hydrate could be one of the potential ligands for the treatment of inflammatory conditions. The druggability of the suggested compounds is confirmed by the in-silico ADMET study. This work will later serve as a foundation for experimental investigations conducted both in vitro and in vivo to confirm the anti-inflammatory capabilities of the same.