MOLECULAR DOCKING STUDIES OF SOME NOVEL THIOPHENE CARBOHYDRAZIDE DERIVATIVES ON ENTEROTOXIN OF BACILLUS CEREUS
Objective: In this work, we collected the three-dimensional structure of Enterotoxin from Bacillus cereus which plays an important role in the pathway.
Methods: The protein structure was collected from PDB data bank. From the 3D structures of the proteins, the targeted derivatives were designed. Docking studies were performed with designed compounds.
Results: The compounds docked to the protein by hydrogen bonding interactions and these interactions play an important role in the binding studies. Docking results showed the best compounds among the derivatives.
Conclusion: The docking results agreed well with the observed in vitro data, in which the anti-microbial activity of the analogs was higher than other drugs and formed hydrogen bonds.Keywords: Antibacterial activity, Docking studies, Enterotoxin
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