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<p>Cervical cancer is a primarily associated with persistent infection by high-risk human papillomavirus (HPV) types. As the third most common cancer among women worldwide, it underscores the urgent need for novel, plant-based therapeutic strategies that offer high efficacy with minimal side effects. Human papillomavirus E6 protein (HPV-E6P) and p53 tumor suppressor protein (pTSP), both crucial in the development and progression of cervical cancer, were selected as molecular targets. In this study, bioactive compounds from <i>Terminalia bellirica</i> seeds were investigated using an integrated in silico approach, including GC–MS profiling, molecular docking, pharmacokinetic prediction, and molecular dynamics (MD) simulation. A total of 34 phytocompounds identified from the methanol extract of <i>T. bellirica</i> seeds were screened against key cervical cancer-associated targets, namely Human papillomavirus E6 protein (HPV-E6P) and p53 tumor suppressor protein (pTSP). Molecular docking analysis revealed 3-amino-1H-pyrazole-4-carboxamide, and methyl stearate exhibited strong binding affinities toward HPV-E6P, while 4H-pyran-4-one,3,5-dihydroxy-2-methyl- and Octadecanoic acid showed favorable interactions with p53, suggesting a potential role in structural stabilization rather than inhibition. The top-ranked protein–ligand complexes were further subjected to 100&#xa0;ns MD simulations, which demonstrated structural stability based on RMSD, RMSF, radius of gyration, and solvent-accessible surface area analyses. Pharmacokinetic and drug-likeness predictions indicated that selected compounds possess accepatable ADMET properies and comply with Lipinski’s rule of five. Overall, the findings suggest that phytocompounds from <i>T. bellirica</i> seeds may serve as potential leads for targeting HPV-mediated cervical carcinogenesis. However, further experimental validation is required to confirm their therapeutic efficacy.</p>

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GC‑MS analysis, molecular docking, molecular dynamics simulation, and pharmacokinetic profiling of bioactive compounds from Terminalia bellirica seeds against cervical cancer targets

  • 期刊论文

  • 发表日期：

    2026年5月7日

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  • Venkat Loshni,
  • Thangavelu Lakshmi,
  • Raju Balaji

摘要

Cervical cancer is a primarily associated with persistent infection by high-risk human papillomavirus (HPV) types. As the third most common cancer among women worldwide, it underscores the urgent need for novel, plant-based therapeutic strategies that offer high efficacy with minimal side effects. Human papillomavirus E6 protein (HPV-E6P) and p53 tumor suppressor protein (pTSP), both crucial in the development and progression of cervical cancer, were selected as molecular targets. In this study, bioactive compounds from Terminalia bellirica seeds were investigated using an integrated in silico approach, including GC–MS profiling, molecular docking, pharmacokinetic prediction, and molecular dynamics (MD) simulation. A total of 34 phytocompounds identified from the methanol extract of T. bellirica seeds were screened against key cervical cancer-associated targets, namely Human papillomavirus E6 protein (HPV-E6P) and p53 tumor suppressor protein (pTSP). Molecular docking analysis revealed 3-amino-1H-pyrazole-4-carboxamide, and methyl stearate exhibited strong binding affinities toward HPV-E6P, while 4H-pyran-4-one,3,5-dihydroxy-2-methyl- and Octadecanoic acid showed favorable interactions with p53, suggesting a potential role in structural stabilization rather than inhibition. The top-ranked protein–ligand complexes were further subjected to 100 ns MD simulations, which demonstrated structural stability based on RMSD, RMSF, radius of gyration, and solvent-accessible surface area analyses. Pharmacokinetic and drug-likeness predictions indicated that selected compounds possess accepatable ADMET properies and comply with Lipinski’s rule of five. Overall, the findings suggest that phytocompounds from T. bellirica seeds may serve as potential leads for targeting HPV-mediated cervical carcinogenesis. However, further experimental validation is required to confirm their therapeutic efficacy.