J. Appl. Environ. Biol. Sci., 4(8S)101-105, 2014 © 2014, TextRoad Publication ISSN: 2090-4274 Journal of Applied Environmental and Biological Sciences www.textroad.com # Corresponding Author: Bilal J M Alrawi, Department of Chemistry, Education College for women, Anbar University, Iraq. E-mail:bb_jj_55@yahoo.com Prediction of Binding Mode of Bisphenol-A (A Carcinogen) in Estrogen and Testosterone Receptors by Applying Computational Docking Approach Bilal J M Alrawi 1,# , Ashfaq Ur Rehman 2 , Ayaz Ahmad 3 , Asma Mohammed 4 , Syed Babar Jamal 2 , Nasir Ahmad 2 , Abdul Wadood 2 , and Lubna Shah 2 1 Departmentof Chemistry, Education College for women, Anbar University, Iraq 2 Department of Biochemistry, UCSS, Abdul Wali Khan University Mardan, Pakistan 3 Department of Biotechnology, UCSS, Abdul Wali Khan University Mardan, Pakistan 4 Departmentof Chemistry, College of Education, Anbar University, Iraq Received: September 1, 2014 Accepted: November 13, 2014 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. KEYWORDS: bisphenol A (BPA), Docking, carcinogen INTRODUCTION Bisphenol A (BPA) is a chemical used to make a kind of plastic called polycarbonate. Also BPA is used to make the linings in almost all canned food and drinks, including cans of liquid infant formula (U.S. Environmental Protection Agency, 2010). The important note on BPA that it exhibits hormone-like properties that raise concern about its suitability in some consumer products and food containers (U.S. Food and Drug Administration, 2013). A 2010 report from the US Food and Drug Administration (FDA) identified possible hazards to fetuses, infants, and young children. However, an FDA assessment released in March 2013 said that BPA is safe at the very low levels that occur in some foods (U.S. Food and Drug Administration, 2010). Endocrine-disrupting chemicals (EDC), including phthalates, bisphenol A (BPA), and phytoestrogens such as genistein and daidzein, are associated with a variety of adverse health effects in organisms or progeny by altering the endocrine system (Yoon K, &Kwack SJ, 2014) which make focusing of researcher to characterize the whole effect of these compounds accurately considering the priorities of hormone system. The widespread exposure of individuals to BPA is suspected to affect a variety of physiological functions, including reproduction, development, and metabolism (Delfosse V, &Grimaldi M, 2014). Recently, Bisphenol A consider as one of the highest volume chemicals produced worldwide. the previous studies showed that BPA has estrogen like effect and it has binding ability to estrogen receptor (Richard M., 2014). Basically, BPA binds to steroid receptors but it is unclear whether it binds to Estrogen receptor and take role like estrogen agonist or binds to androgen receptor to be antagonist which leading to disrupt the estrogen – androgen equilibrium in breast tissue. Consequently, in this study we try to explain the binding of BPA to 101