Synthesis, Characterization, DFT studies, Molecular Docking and in vitro Anti-bacterial activity of Pyrazolone p-Fluro Phenyl Hydrazone and its Copper and Manganese Complexes.

Abstract

This research focuses on the synthesis, characterization, computational studies and in vitro antibacterial studies of Pyrazolone phenyl hydrazone and its transition metal complexes of Copper and Manganese. Pyrazolone p-Fluro Phenyl Hydrazone was synthesized and characterized using FTIR, 1H NMR, and Mass spectrometry. In the same way Pyrazolone Cu (II) and Mn (II) transition metal complexes were synthesized and characterized using various spectroscopic techniques using FTIR, ESI Mass, UV-Visible Spectrometry and Powder X-Ray Diffraction (XRD). In addition to it, Quantum mechanical Density Functional Theory calculations were simulated for ligand and metal complexes in order to obtain the electronic and structural properties and reactivity of molecules. Furthermore, Molecular Docking studies were carried out on Cu and Mn metal complexes with E. Coli zinc deformylase inhibitor protein to access the interaction and binding of molecule with respect to the target site of receptor and compared with standard drugs Penicillin-G and Ampicillin. The antibacterial efficiency of ligand and its metal complexes were evaluated against Gram-Positive and Gram-Negative bacterial assay to investigate its antimicrobial potential. These findings aid in the discovery of new successful leads with potential antimicrobial properties that can be optimized in future to get an effective drug candidate.