Synthesis, crystal structure analysis, biological activity and molecular docking studies of (E)-4-amino-N'-(1-phenylethylidene)benzohydrazide

Abstract (E)-4-Amino-N'-(1-phenylethylidene) benzohydrazide (4-APEBH) is synthesized by condensing 4-aminobenzohydrazide with acetophenone in the molar ratio of 1:1 using methanol as solvent .Structural elucidation of 4-APEBH have been carried out using single crystal X- ray crystallography, FT-IR, 1H NMR and 13C NMR spectra. X-ray analysis of 4-APEBH shows that the compound exists in E-configuration about azomethine double bond. DFT calculations using B3LYP/6-311++G method have been carried out for 4-APEBH to get the optimized geometry, IR and NMR frequencies and energies of HOMO – LUMO. Antimicrobial activity and docking studies of 4-APEBH revealed that the molecule posses antibacterial activity and the ability of drug resistance, respectively.