IN-SILICO INVESTIGATION OF TOXICITY AND FUNGAL LACCASE MEDIATED BIODEGRADATION OF BISPHENOL A AND PHTHALATE ESTERS

Abstract

Phthalates and bisphenol A, commonly used plastic additives are known to cause severe toxicity to the health and environment. They are one of the most prevalent chemicals in the environment often disposed from plastic and packaging industry. Bioremediation acts as an environment friendly approach, which holds immense potential in the degradation of these toxic chemicals. However, direct implementation of in-vitro bioremediation for the screening of potential micro-organisms is a time consuming and resource extensive task. In-silico methodology provides a rapid, cost effective approach for predicting the toxic hazards and potential microbes or enzyme for degradation. It accelerates the screening of enzyme against the pollutants and makes prediction based on binding affinity values. In this study, we have performed toxicity assessment of various PAEs and BPA using Toxtree tool and molecular docking was performed to analyse the degradation efficiency of laccase enzyme from Thermothelomyces thermophilus against the dimethyl phthalate (DMP), di-butyl phthalate (DBP), diethyl phthalate (DEP), benzyl butyl phthalate (BBP) and bisphenol A (BPA). Molecular docking analysis revealed high binding affinity of laccase towards BPA with binding score of 6.55 kcal/mol.