Abstract

Objective: To investigate the role of dumped residues in the loss of immunity using human immune proteins, which provides protection against Mycobacterium tuberculosis. Methods: In 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. Results: Results 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. Conclusions: In summary, findings suggested that toxic exposure of carbaryl and alphanaphthol 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.

Authors and Affiliations