Insights from the molecular docking of hydrolytic products of methyl iso cyanate (MIC) to inhibition of human immune proteins.

Abstract

This study is an attempt to find the reason for immunological suppression in victims of Bhopal gas tragedy during 1984 against Mycobacterium Tuberculosis (Mtb) infection. Here we tried to understand this problem by studying interactions between immune proteins associated with susceptibility to Tuberculosis and hydrolytic products of methyl isocyanate (MIC) released during the tragedy.The hydrolytic products of methyl isocyanate (MIC) i.e. dimethyl urea, trimethyl urea and trimethyl isocyanurate was docked to different human immune proteins against Mtb using autodock 4.0. Results shows that all hydrolytic product (dimethyl urea, trimethyl urea and trimethylisocyanurate) strongly inhibits to CD40 ligand and their binding energies were found to be ΔG -3.51, -3.79, -4.55 (Kcal/Mole) respectively. Further to check the stability of docked complex we performed the molecular dynamics simulation study which also shows that CD40 Ligand was maximum inhibited by trimethylisocyanurate, has a role in the macrophage activation for the destruction of Mycobacterium tuberculosis. The present study may lead to better understanding of human immune protein inhibition by hydrolytic product of methyl isocyanate (MIC).