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  • Chem Sci Trans., 2016, 5(2),  pp 377-386  

    DOI:10.7598/cst2016.1225

    Research Article

    Docking, CoMFA and CoMSIA Studies of 5-Amino-1-aryl-1H-tetrazole Derivatives as Cholera Vulgaris

  • RANJITHREDDY PALREDDY1, JAHEER MOHMED1, SHRAVAN KUMAR GUNDA2 and CH. SARALA DEVI*1
  • 1Department of Chemistry, Osmania University, Hyderabad, Telangana State, India
    2Division of Bioinformatics, Osmania University, Hyderabad, Telangana State, India
  • Abstract

    The 3D-QSAR studies with 5-amino-1-aryl-1H-tetrazole derivatives were conducted using CoMFA and CoMSIA. Internal and external validation techniques were investigated using leave-one-out, no-validation, cross-validation and bootstrapping. The CoMFA model predicted satisfactory correlation coefficient q2 value of 0.806 and conventional correlation coefficient r2 value of 0.990, while CoMSIA model predicted q2 value of 0.675 and r2 value of 0.976, inferring the important role of steric and electrostatic properties of candidate compounds. The models were graphically interpreted using contour plots which gave more accuracy into the structural requirements for increasing the activity of a molecule and proved a solid basis for future rational design of more active inhibitors for cholera vulgaris. The resulting CoMFA and CoMSIA contour maps were used to classify the structural features relevant to the biological activity in selected series of 5-amino-1-aryl-1H-tetrazole derivatives and further aided in designing seven novel molecules that showed higher inhibitory activity against cholera vulgaris which shed new light on effective therapeutic agents against these classes of enzymes. Molecular docking studies were also carried out with 5-amino- aryl-1H- tetrazole derivatives in the pocket of "Cholera toxin B-pentamer with decavalent ligand BMSC-0013".

    Keywords

    5-Amino-1-aryl-1H-tetrazole derivatives, CoMFA, CoMSIA, Autodock

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