Application of Molecular Docking Methods on Endocrine Disrupting Chemicals: A Review

Abstract

Endocrine-disrupting chemicals (EDCs) interfere with hormone receptors and are associated with a variety of adverse health effects. Therefore, there is a rising global concern about these substances. Numerous xenobiotic substances released into the environment are classified into EDCs that adversely affect the developmental and reproductive functions of living species. The mode of the action of these substances are directly or indirectly binding to the hormone receptors and abnormally controls the hormonal activity. However, major challenges exist in order to analyse the effect of these substances experimentally as it is associated with experimental costs and performance time. Therefore, the bioinformatics basis of the study is used as an alternative to experimental approaches by many researchers. Popular computational methods such as molecular docking is currently used to predict the effect of the EDCs on the endocrine receptor. Molecular docking method uses the EDCs as ligand and hormonal receptor proteins as the target and computationally evaluates the binding affinity, conformational changes and stability. Also, this is the ultimate leads to understand the structural and functional aspects. In this review, specifically the bioinformatics resources and implementation of molecular docking methods towards the evaluation of toxicity, binding affinity, classification of the potential endocrine disrupting substances have been discussed by narrating the literature.