Copper (II) and Zinc (II) Complexes of Nicotinic Acid Hydrazide Derivative: Synthesis, Characterization, Density Functional Theory, Molecular Docking and Anti-Tubercular Studies
A nicotinic acid hydrazide derivative C15H12N4O(L1), its copper (II) and zinc (II) complexes ([Cu(L1)2]Ac2 and [Zn(L1)2]Ac2 respectively) have been synthesized. The prepared ligand L1 and it metal (II) complexes were characterized by melting point determination, elemental analysis, infrared spectra and 1H-NMR spectroscopic techniques. In addition, the crystal structure of the L1was determined by single-crystal X-ray diffraction techniques. On the basis of the experimental and computational results, a tetrahedral geometry was proposed for the copper complex and distorted tetrahedral geometry for the zinc complex, consisting of two NO-donor atoms from the hydrazide ligand. The Hirshfeld surface analysis of the ligand was determined to verify the intermolecular interactions. The antibacterial activity of the free ligand and its Cu (II) and Zn (II) complexes was evaluated against Mycobacterium tuberculosis. The copper (II) complex showed promising result as antibacterial agents for M. tuberculosis, which with MIC value of 1.25 ± 0.13 μg/mL ± SD as compared to the standard drug with MIC value of 3.12 ± 0.34 μg/mL ± SD. Furthermore, molecular docking analysis was performed and the average binding energy of [Cu(L1)2]Ac2 with M. tuberculosis strain was extremely favourable (？8.3 kcal/mol), followed by the [Zn(L1)2]Ac2 complex with average binding energy of ？7.8 kcal/mol as compared to that of the standard drug (？4.2 kcal/mol). These results revealed that, the complexes are potential candidates for the development of new antibacterial drug.
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