Optimization and Molecular Docking Studies on 2, 2, 2-Triphenylacetophenone Phenylhydrazone and Its Analogues as Anti-Tubercular Agent

Density functional theory with 6-31G* as basis set have been used to examine selected Phenylhydrazone of 2,2,2-triphenylacetophenone and two analogues. The electronic descriptors obtained from the optimization of studied compounds are reported. It was discovered that dipole moment correlated well with the scoring.  Also, inhibiting ability of selected Phenylhydrazones were observed using docking studies.

Keywords: DFT, Docking., Mycobacterium Tuberculosis, Phenylhydrazone