In Silico Potentials of Alpinia galanga Constituents against Human Placental Aromatase Vital in Postmenopausal Estrogen-dependent Breast Cancer Pathogenesis

Breast cancer is the leading cause of cancer-related deaths among women. With clinical success several synthetic aromatase inhibitors (AIs) as therapeutic agents in post-menopausal estrogen receptor-positive breast cancer, natural products have been tapped search chemically diverse compounds with potential better effectiveness against while conferring reduced adverse effects. Alpinia galanga Philippine native medicinal plants extensive studies on its phytopharmacological properties, yet reports human placental inhibitory activity remain rudimentary. To determine A. silico, a total 119 database-derived secondary metabolites were evaluated molecularly docked onto catalytic site using UCSF Chimera platforms according to AutoDock Vina BFGS algorithm. assess binding stability, molecular dynamics (MD) simulations GROMACS software package carried out. Drug-likeness was assessed silico SwissADME. Of screened compounds, galanolactone (1), 4-(3,4-dimethoxy-trans-cinnamoyl)-trans-cinnamic acid (2), isocoronarin D (3), quercetin (4), β-sitosterol (5), (E)-8ß,17-epoxylabd-12-ene-15,16-dial (6), galangin (7), labda- 8(17),12-diene-15,16-dial (8), 7-(4-Hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one (9), and 3,5,7-trihydroxy-4-methoxyflavanone (10) conferred highest affinities ranging from energies –8.7 –8.0 kcal/mol notable formed hydrogen bonds interactions key amino residues. Top-ranked predicted good druggability, whereas MD demonstrated stability ligands inside complex. Overall, study indicates top promising drug pharmacophores developing therapeutics cancer.