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A comparative study to explore the effect of different compounds in immune proteins of human beings against tuberculosis: Insight from docking and molecular dynamics studies

Author(s):

Manish Kumar Tripathi, Mohammad Yasir, Pushpendra Singh and Rahul Shrivastava*  

Abstract:


The lungs are directly exposed to pollutants, pathogens, allergens, and chemicals, which might lead to physiological disorders. During the Bhopal gas disaster, the lungs of the victims were exposed to various chemicals. Here, using molecular modeling studies, we describe the effects of these chemicals (Dimethyl urea, Trimethyl urea, Trimethyl isocyanurate, Alphanaphthol, Butylated hydroxytoluene and Carbaryl) on pulmonary immune proteins. Using autodock, we found that surfactant protein-D is inhibited most by the chemicals alphanaphthol (dock score, -5.41Kcal/mole), butylated hydroxytoluene (dock score,-6.86 Kcal/mole), and carbaryl (dock score,-6.1 Kcal/mole). To test their stability, the obtained dock poses were placed in a lipid bilayer model system mimicking the pulmonary surface. Molecular dynamics simulations suggest a stable interaction between surfactant protein-D and carbaryl. This, study concludes that functioning of surfactant protein-D is directly or indirectly affected by the carbaryl chemical, which might account for the increased susceptibility of Bhopal gas disaster survivors to pulmonary tuberculosis.

Keywords:

Lungs, Surfactant protein, Autodock, Molecular dynamics

Affiliation:

Department of Biological Science & Engineering, Maulana Azad National Institute of Technology, Bhopal-462003, M.P., Department of Biological Science & Engineering, Maulana Azad National Institute of Technology, Bhopal-462003, M.P., Department of Biological Science & Engineering, Maulana Azad National Institute of Technology, Bhopal-462003, M.P., Department of Biological Science & Engineering, Maulana Azad National Institute of Technology, Bhopal-462003, M.P.



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