Open AccessToxic effect of chemicals dumped in premises of UCIL, Bhopal leading to environmental pollution: An in silico approach
Author(s) -
Manish Kumar Tripathi,
Mohammad Yasir,
Pushpendra Singh,
Iftikhar Aslam Tayubi,
Rishikesh Gupta,
Rahul Shrivastava
Publication year - 2016
Publication title -
asian pacific journal of tropical disease
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.208
H-Index - 33
ISSN - 2222-1808
DOI - 10.1016/s2222-1808(15)61032-5
Subject(s) - butylated hydroxytoluene , chemistry , mycobacterium tuberculosis , immune system , antimycobacterial , glutathione , docking (animal) , biochemistry , antioxidant , biology , enzyme , veterinary medicine , tuberculosis , immunology , medicine , pathology
Objective: To investigate the role of dumped residues in the loss of immunity using human\udimmune proteins, which provides protection against Mycobacterium tuberculosis.\udMethods: In this study, toxic chemicals were docked with immune proteins using AutoDock\ud4.0, and further, molecular dynamics simulations were performed for refinement of the docked\udcomplexes which were obtained from docking to confirm its stable behaviour over the entire\udsimulation period.\udResults: Results revealed that alpha-naphthol showed the maximum inhibition with glutathione\udsynthetase protein, while butylated hydroxytoluene and carbaryl showed the maximum\udinhibition with p38 MAPK14 protein with binding free energy ΔG -5.06, -5.1 and -5.36 kcal/\udmol, respectively. Molecular dynamics simulation supported the greater stability of carbaryl\udand alpha-naphthol complexes with p38 MAPK 14 and glutathione synthetase protein as\udcompared to butylated hydroxytoluene.\udConclusions: In summary, findings suggested that toxic exposure of carbaryl and alphanaphthol as compared to butylated hydroxytoluene generated immunotoxicity and disrupted\udthe functioning of immune system thus it may have caused an increase in susceptibility to\udMycobacterium tuberculosis infection