COMPUTATIONAL TOXICITY ANALYSIS OF PERSISTENT ORGANIC POLLUTANTS IMPLICATED IN ENDOMETRIOSIS USING THE MODELED HUMAN ARYL HYDROCARBON RECEPTOR

Abstract

Conventional toxicology protocols and methods are resource-intensive.  Hence, the integration of in silico methodologies with reproducible biological protocols is necessary to expedite the process.  The present study focuses on the interaction of the homology modelled human Aryl hydrocarbon Receptor (hAHR) with 13 environmentally persistent organic pollutants that are implicated in endometriosis. Endometriosis is a painful disorder of the female reproductive system where endometrial tissue is found ex-situ leading to inflammation and pain. The AHR is one of the nuclear receptors involved in detoxification mechanisms. Autodock and Patchdock were used to carry out molecular docking and the results obtained from both the servers were analysed. It was observed that the binding energy from Autodock and the Toxic Equivalency Factor (TEF) showed negative correlation and the results were statistically significant (Spearman rho correlation coefficient = -0.540, p<0.05).  To the best of our knowledge, no study till date has attempted to use both the above mentioned programs simultaneously to dock environmental pollutants to the AHR. The study provides insights into the binding efficiency and the possible toxicity effect of the given ligand.