Toxic effect of chemicals dumped in premises of UCIL, Bhopal leading to environmental pollution: An in silico approach

Abstract

ObjectiveTo investigate the role of dumped residues in the loss of immunity using human immune proteins, which provides protection against Mycobacterium tuberculosis. MethodsIn this study, toxic chemicals were docked with immune proteins using AutoDock 4.0, and further, molecular dynamics simulations were performed for refinement of the docked complexes which were obtained from docking to confirm its stable behaviour over the entire simulation period. ResultsResults revealed that alpha-naphthol showed the maximum inhibition with glutathione synthetase protein, while butylated hydroxytoluene and carbaryl showed the maximum inhibition with p38 MAPK14 protein with binding free energy ΔG −5.06, −5.1 and −5.36 kcal/mol, respectively. Molecular dynamics simulation supported the greater stability of carbaryl and alpha-naphthol complexes with p38 MAPK 14 and glutathione synthetase protein as compared to butylated hydroxytoluene. ConclusionsIn summary, findings suggested that toxic exposure of carbaryl and alpha-naphthol as compared to butylated hydroxytoluene generated immunotoxicity and disrupted the functioning of immune system thus it may have caused an increase in susceptibility to Mycobacterium tuberculosis infection.