In Silico Molecular Docking and ADMET Analysis for Drug Development of Phytoestrogens Compound with Its Evaluation of Neurodegenerative Diseases

Neurodegenerative disease is one of the problems faced by postmenopausal women due to estrogen deficiency. Phytoestrogen compounds can be used as an alternative treatment for diseases caused deficiency binding their receptors through receptor (ER) dependent pathway. With in silico studies, this study aims predict how phytoestrogen will stop neurons from dying using ER Genistein, daidzein, glycitein, formononetin, biochanin A, equol, pinoresinol, 4-methoxypinoresinol, eudesmin, α-amyrin, and β-amyrin were prepared with ChemDraw Ultra 12.0. Then pharmacokinetic pharmacodynamic properties examined SwissADME. Geometry optimization compound was performed Avogadro 1.0.1, molecular docking ERα (1A52) ERβ (5TOA) AutoDock vina (PyRx 0.8). The interaction visualization stage carried out Biovia Discover Studio 2021, while toxicity values analyzed pkCSM ProTox II. results showed that equol met pharmacokinetic, pharmacodynamic, criteria, had similarities native ligand 17β-estradiol. Equol inhibits neurodegeneration via ER-dependent pathway receptors.