ABSTRACT

The objective of the study was to carry out docking studies of isoflavone derivatives and examine their binding efficiencies to the ligand binding domain of ERα using Autodock program. A series of isoflavone derivatives were computationally designed and optimized with the AutoDock Vina software to investigate the interactions between the target compounds and the amino acid residues of the ERα.. In silico docking studies were carried out using AutoDock Vina, based on the Lamarckian genetics algorithm principle. The results showed that all the selected isoflavones showed binding energy ranging between -7.44 kcal/mol to -10.1 kcal/mol, when compared with that of the standard compound tamoxifen (-10.0 kcal/mol). Among all the designed compounds, 3-[3-(naphthalen-2-yl) phenyl]-2, 3-dihydro-4Hchroman- 4-one (Compound 12) shows more binding energy values (-10.1 kcal/mol). The present findings provide valuable information on the binding process of Isoflavones compounds to the binding site of ERα and reveal the structural requirement needed for binding.