Network pharmacology, molecular docking, and dynamics simulation reveal multi-target mechanisms of Mesua ferrea linn phytochemicals against cervical cancer.

Cervical cancer represents the second most prevalent malignancy among women in India and is etiologically linked to persistent infection with high-risk human papillomavirus (HPV) strains. Mesua ferrea Linn, a medicinal tree species distributed across the Eastern Himalayan region, Eastern Indian states, and the Western Ghats, has demonstrated anticancer potential in several preclinical investigations; however, its mechanistic basis in cervical cancer remains insufficiently elucidated. In this study, a network pharmacology-based workflow was employed to identify the phytochemicals of Mesua ferrea, predict key targets, analyse protein-protein interactions and construct a compound-target pathway network along with network enrichment analysis. ADMET analysis, molecular docking, and molecular dynamics simulation were used to assess the stability of key compounds relative to potential targets. 16 phytochemicals, based on drug-likeness criteria, were identified, yielding 60 common targets, including AKT1, KDR, PIK3CA, MTOR, and EGFR, which are involved in Ras, PI3K-Akt, Jak-Stat, and HPV-associated pathways. Molecular docking and molecular dynamics simulations verified the stable binding of key phytochemicals to core cervical cancer-associated proteins. Collectively, these findings indicate that Mesua ferrea Linn exerts multi-target, multi-pathway regulatory effects in cervical cancer, supporting its potential as a source of phytotherapeutic agents. The study provides a mechanistic foundation for future in vitro and in vivo validation, contributing to the rational development of plant-derived interventions for cervical cancer management.