Background: Gynecological disorders-including reproductive tract infections (RTIs), pelvic inflammatory disease (PID), endometriosis, polycystic ovary syndrome (PCOS), cervicitis, dysmenorrhea, and leucorrhoea are multifactorial conditions driven by infection, inflammation, and hormonal imbalance. MYRON, a traditional ayurvedic polyherbal formulation, is widely used for their management, though its molecular basis of action remains unclear.

Objective: This study aimed to elucidate the multi-target molecular mechanisms of MYRON by evaluating interactions between its phytochemicals and key therapeutic targets involved in gynecological inflammation, infection, and hormonal regulation.

Methods: Twenty-five phytochemicals were subjected to molecular docking against Estrogen Receptor Alpha (ERα), Nuclear Factor Kappa B (NF-κB), Cyclooxygenase-2 (COX-2), Tumor Necrosis Factor Alpha (TNFα), and DNA gyrase. Binding affinities and interaction profiles were analyzed and compared with standard control ligands.

Results: MYRON phytochemicals exhibited notable multi-target binding across all five proteins. Several compounds showed strong affinity for ERα, suggesting hormonal modulatory potential. Berberine, caffeic acid, ferulic acid, and triterpenoids demonstrated strong interactions with inflammatory mediators (NF-κB, COX-2, and TNFα). Additionally, multiple phytochemicals overlapped with the DNA gyrase active site, indicating antibacterial activity relevant to RTIs. Ellagic acid, guggulsterone-E, and quercetin showed stable binding across hormonal, inflammatory, and antimicrobial targets.

Conclusion: The findings provide molecular-level support for MYRON’s traditional use in gynecological disorders through its coordinated multi-target actions, warranting further experimental and clinical validation.