In Silico Computational Prediction of Anti-Breast Cancer Effect of Abruquinones from Abrus precatorius L.

Abstract

Knowledge based searching of phytochemicals with potential anti-breast cancer effect from Abrus precatorius (L) with prediction of mechanism of action using computational molecular docking approach was the aim of this investigation. Three abruquinones (A, B and C) were selected upon chemical association network analysis and literature search as candidate ligands, while estriol and genistein were, respectively, considered as positive and negative control. After structural investigation, the chain A of human estrogen receptor beta (ERβ; PDB: 2YLY) was selected as receptor for docking study. Docking was carried out by Molegro Virtual Docker (MVD) and ParDock. Results of the docking studies suggested the favorable binding of abruquinone B and abruquinone C to ERβ-receptor with respect to genistein. Ligand validation was confirmed by the drug-likeness characteristics of abruquinones without any violation of Lipinski's rule. Based on the docking studies it was proposed that anti-breast cancer effect abruquinones might be accomplished by their antagonistic effect on estrogen receptor beta.