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Updated: May 12, 2026
High-resolution Tandem Mass Spectrometry for Studying Chemical Constituents of Gynura bicolor DC
Published on: February 2, 2024
GC‑MS analysis, molecular docking, molecular dynamics simulation, and pharmacokinetic profiling of bioactive
Venkat Loshni1, Thangavelu Lakshmi1, Raju Balaji2
1Saveetha Medical College and Hospitals, Saveetha Institute of Medical and Technical Sciences (SIMATS), Saveetha University, Thandalam, Chennai, Tamil Nadu 602105 India.
Abstract:
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.
Supplementary Information:
The online version contains supplementary material available at 10.1007/s40203-026-00634-3.
Insights
Phytochemicals from Terminalia bellirica seeds show promise as plant-based cervical cancer therapies. Computational studies identified compounds targeting human papillomavirus (HPV) and p53, suggesting potential for new treatments.
Area of Science:
- Phytochemistry
- Computational Biology
- Oncology
Background:
- Cervical cancer is a major global health concern, primarily caused by persistent high-risk human papillomavirus (HPV) infections.
- There is a critical need for effective, plant-derived therapies with minimal side effects to combat cervical cancer.
Purpose of the Study:
- To investigate the potential of bioactive compounds from Terminalia bellirica seeds as therapeutic agents against cervical cancer.
- To identify specific phytocompounds targeting key molecules involved in cervical cancer progression: human papillomavirus E6 protein (HPV-E6P) and p53 tumor suppressor protein (pTSP).
Main Methods:
- Utilized an integrated in silico approach including Gas Chromatography-Mass Spectrometry (GC-MS) for phytocompound identification.
- Performed molecular docking, pharmacokinetic predictions, and 100 ns molecular dynamics (MD) simulations to assess binding affinities and stability.
- Screened 34 phytocompounds from T. bellirica methanol extract against HPV-E6P and pTSP targets.
Main Results:
- Identified 3-amino-1H-pyrazole-4-carboxamide and methyl stearate with strong binding to HPV-E6P.
- Found 4H-pyran-4-one,3,5-dihydroxy-2-methyl- and Octadecanoic acid interacting favorably with p53, potentially stabilizing its structure.
- MD simulations confirmed the stability of top protein-ligand complexes.
- Selected compounds demonstrated acceptable ADMET properties and complied with Lipinski's rule of five.
Conclusions:
- Phytocompounds from Terminalia bellirica seeds show potential as novel therapeutic leads for targeting HPV-mediated cervical carcinogenesis.
- The identified compounds warrant further experimental investigation to validate their efficacy in cervical cancer treatment.