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A novel series of formohydrazide derivatives  (3a-3j)  were synthesised and characterised by FT-IR,  1 H and  13 C NMR spectral techniques. The geometrical parameters of compound  3d  were calculated by using the DFT method B3LYP/6-311++G(d,p) basis set. The title molecule's dipole moment, polarizability, and first-order hyperpolarizability were calculated and interpreted. The HOMO–LUMO transition occurs when a molecule undergoes intra-molecular charge transfer. The reactive sites of the molecule are studied using the Molecular Electrostatic Potential (MEP) surface. In addition, using the DFT/B3LYP/6-311++G(d,p) level of theory, the Mulliken atomic charges of carbon, nitrogen, oxygen, chlorine, and hydrogen atoms were determined. The compounds  3a-j  were tested for their in vitro antibacterial activity against five bacterial strains viz., Gram-Positive bacteria species  Enterococcus faecalis ,  Staphylococcus aurous  and Gram-Negative bacteria species  Escherichia coli ,  Klebsiella pneumonia  and  Pseudomonas aeruginosa . The tested antimicrobial activities of the compounds were compared with the standard drug of  Ciprofloxacin  for bacteria and  Ketocanazone  for fungal. The compounds  3c ,  3d  and  3e  showed excellent antifungal activities than the standard fungal strains. Molecular docking analysis was used to investigate the interaction of the title compound with a target protein.

Synthesis and characterisation of formohydrazide derivatives as potential antimicrobial agents: molecular docking and DFT studies