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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-oneout, no-validation, cross-validation and bootstrapping. The CoMFA model predicted satisfactory correlation coefficient q value of 0.806 and conventional correlation coefficient r value of 0.990, while CoMSIA model predicted q value of 0.675 and r 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-aminoaryl-1Htetrazole derivatives in the pocket of “Cholera toxin B-pentamer with decavalent ligand BMSC-0013”.

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