GC-MS guided phytochemical profiling of Bauhinia tomentosa flowers: molecular docking against HPV-E6 and p53 in cervical cancer

Cervical cancer remains a major cause of mortality among women in low- and middle-income countries, highlighting the need for affordable plant-based therapeutics. Bauhinia tomentosa (Mantharai), traditionally used for inflammatory and anticancer applications, has not been systematically explored for flower-derived anticancer compounds. In this study, methanolic flower extracts were profiled using GC-MS, followed by molecular docking, ADMET assessment, and drug-likeness evaluation. GC-MS analysis identified 45 metabolites, including furanones, phenolics, fatty acids, phytosterols, and triterpenes. Major constituents included stigmasterol (18.28%), γ-sitosterol (12.28%), 5-hydroxymethylfurfural (14.01%), and 4-H-pyran-4-one derivatives (13.68%). Docking against cervical cancer targets HPV-E6 (PDB: 4XR8) and p53 (PDB: 1TUP) revealed γ-sitosterol as the strongest binder (-7.8 and − 7.5 kcal/mol, respectively), followed by lupeol and stigmasterol, outperforming cisplatin and comparable to bicalutamide. ADMET predictions indicated favorable oral bioavailability, high gastrointestinal absorption, and low toxicity, although sterols exhibited mild CYP450 inhibition and bis(2-ethylhexyl) phthalate showed hepatotoxicity. This study presents the first integrated phytochemical and in silico evaluation of B. tomentosa flowers, identifying γ-sitosterol and related phytosterols as promising lead molecules for cervical cancer therapy, warranting further experimental validation.