Computational study suggesting reconsideration of BPA analogues based on their endocrine disrupting potential estimated by binding affinities to nuclear receptors

Abstract

Due to its endocrine disrupting nature Bisphenol-A (BPA), a chemical used in the plastic industry was placed under a ban which provided an incentive for its replacement by bisphenol and non-bisphenol based plasticizers. The use of bisphenol replacements in industry is increasing day by day. Therefore, it becomes prudent to put them under scrutiny. We studied the direct interaction of 45 BPA replacements and BPA with 12 nuclear receptors using an endocrine disruptome docking program (Kolšek et al., 2014b). Infact, the mechanism which could involve a direct interaction of ligands with nuclear receptors was taken into consideration. We found that the replacements, which were analogues of BPA, easily interacted with nuclear receptors due to the presence of phenyl moiety and their hydrophobic nature probably crucial for their endocrine disrupting potential. We therefore, strongly recommend reconsideration of BPA analogues in industries.