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Insights from the Molecular Docking of Hydrolytic Products of Methyl Isocyanate (MIC) to Inhibition of Human Immune Proteins

  • Manish Kumar Tripathi
  • Mohammad Yasir
  • Vikram Singh Gurjar
  • Protiti Bose
  • Amit Dubey
  • Rahul ShrivastavaEmail author
Original Research Article

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 MIC i.e. dimethyl urea, trimethyl urea and trimethyl isocyanurate were docked to different human immune proteins against Mtb using AutoDock 4.0. Results shows that all hydrolytic products (dimethyl urea, trimethyl urea and trimethylisocyanurate) strongly inhibit to CD40 ligand, and their binding energies were found to be \(\Delta\)G\(-\)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 maximally inhibited by trimethylisocyanurate and has a role in the macrophage activation for the destruction of M. tuberculosis. The present study may lead to better understanding of human immune protein inhibition by hydrolytic product of MIC.

Keywords

Methyl isocyanate Hydrolytic product Mycobacterium tuberculosis Molecular docking Immune suppression 

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Copyright information

© International Association of Scientists in the Interdisciplinary Areas and Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Manish Kumar Tripathi
    • 1
  • Mohammad Yasir
    • 1
  • Vikram Singh Gurjar
    • 2
  • Protiti Bose
    • 2
  • Amit Dubey
    • 3
  • Rahul Shrivastava
    • 1
    Email author
  1. 1.Department of Biological Sciences and EngineeringMaulana Azad National Institute of TechnologyBhopalIndia
  2. 2.Department of ResearchBhopal Memorial Hospital and Research CentreBhopalIndia
  3. 3.Department of ChemistryMaulana Azad National Institute of TechnologyBhopalIndia

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