IN SILICO PRIORITIZATION OF GLYCINE MAX PHYTOCOMPOUNDS AGAINST PCOS-ASSOCIATED TARGETS AND PHYSICOCHEMICAL CHARACTERIZATION OF ZIRCONIA NANOPARTICLES

Abstract

Polycystic ovary syndrome (PCOS) is a heterogeneous endocrine-metabolic disorder in which multi-target molecular dysregulation and limitations of conventional drug delivery support investigation of integrated computational and nanomaterial strategies. This study combined In Silico screening of a finalized 30-ligand Glycine max (L.) Merr. seed phytocompound dataset with physicochemical characterization of zirconia nanoparticles (ZrO₂ NPs). Thirty GC-MS guided ligands were screened against ten selected proteins involved in apoptosis, cellular stress, redox regulation, nutrient sensing and metabolic signaling. The strongest predicted ligand-protein interactions in the top-ranked dataset ranged from -8.0 to -8.9 kcal/mol. Carbonic acid, 2-dimethylaminoethyl isobutyl ester (CADIE) was prioritized for focused analysis because it appeared as the lead compound in the MAGE-A3 output, binding in pocket C1 at -8.00 kcal/mol and interacting with ASN94, ALA95, THR98, TYR101, VAL104, ASP105, CYS144, VAL148, PHE149, MET183 and TYR224. CADIE showed a molecular weight of 189.25 g/mol, TPSA of 38.77 Ų, seven rotatable bonds, four hydrogen-bond acceptors, no Lipinski violation, high predicted gastrointestinal absorption and no predicted P glycoprotein substrate liability. Molecular-dynamics analysis reported a mean RMSD of 1.4 Å and a maximum of 1.9 Å over 100 ns. ZrO₂ synthesis produced a creamy-white material; UV-visible analysis showed an absorption maximum near 378 nm, XRD showed a crystalline diffraction pattern, and SEM indicated irregular/rough nanoscale particles with an average size of approximately 62 nm. Dispersion analysis, however, revealed a near-neutral zeta potential (+0.91 mV) and a volume-weighted mean particle size of 12.0934 µm, corresponding to an aggregate-to-primary-size ratio of approximately 195. These findings support computational prioritization of CADIE and successful formation of nanoscale zirconia, while also demonstrating that colloidal stabilization is required before the carrier can be considered formulation-ready.