In Silico drug discovery of Solanum torvum as a phytotherapeutic aromatase inhibitor for PCOS-induced infertility: A comparative study with FDA-approved drugs

Polycystic ovary syndrome (PCOS) is a common endocrine disorder associated with severe health complications, including infertility, metabolic syndromes, and gynecological disorders. Aromatase, a key enzyme in estrogen biosynthesis, plays a pivotal role in the pathology of PCOS. Our study investigated the inhibitory effects of phytochemicals derived from Solanum torvum Swartz on aromatase, comparing their efficacy with standard controls using both in silico and in vitro approaches. Molecular docking and dynamic simulations identified Rutin as the most potent compound, exhibiting the highest binding affinity (-9.6 kcal/mol) and stable interactions with critical active site residues through strong hydrogen bonds. Structural stability analyses, including RMSD, RMSF, and radius of gyration, revealed that the Protein-Rutin complex maintained minimal fluctuations and a compact conformation, indicating stable binding. Free energy calculations using the MM-PBSA method further confirmed the superior binding affinity of rutin, with the lowest free energy value (-176.57 kJ/mol). In vitro experiments supported these findings, confirming the antioxidant and anti-diabetic properties of Solanum torvum . The ethanolic extract exhibited significant DPPH and H₂O₂ scavenging activity and effectively inhibited α-amylase and α-glucosidase enzymes. Overall, our study suggests that Rutin derived from Solanum torvum may be an effective natural therapeutic agent for PCOS management due to its strong binding affinities and significant chemical reactivity, characterized by a low HOMO-LUMO energy gap and prominent nucleophilic regions. Further animal and human studies are needed to validate its efficacy.