Prediction of Binding Mode of Bisphenol-A (A Carcinogen) in Estrogen and Testosterone Receptors by Applying Computational Docking Approach

Abstract

Background: Bisphenol A (BPA) displays weak estrogenic properties and could be a weak carcinogen. BPA exposure during the perinatal period has been reported to alter both prostate and mammary gland development in ways that may render these organs more susceptible to the development of neoplasia or preneoplastic conditions with subsequent exposures to strong tumour-initiating or tumour-promoting regimens. Methods: Molecular Operating Environment (MOE-2012) software was used to perform docking calculations. This software returned affinity energy values for several ligand conformations. Subsequently, we used PyMole 1.4 and Ligand Scout 3.1 to check the stereochemistry of chiral carbons, substructure, superstructure, number of rotatable bonds, number of rings, number of donor groups, and hydrogen bond receptors. Results: some compounds involved in cancer, here computationally we predict the distortion behavior of Bis-Phenol A in equilibration in estrogen and testosterone receptors, and then GROMACS was used to simulate the behavior of the Bis-Phenol A in complex (estrogen -testosterone receptors) after a set of 500 PS and up to 300 K in water. This calculation returned a graph of potential energy against simulation time and showed that the ligand (bis-phenol A) are might be involved in destroying the equilibration of both the receptors. Conclusions: The results indicate that Bis-Phenol A could be a competitor for steroids which defect the equilibrium of estrogen – Androgen effect, but the binding with testosterone receptor was stronger than binding with estrogen receptor