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Modeling of Anthranilhydrazide (HL1) Salicylhydrazone and Its Copper Complexes Cu(I) and Cu(II) as a Potential Antimicrobial and Antituberculosis Therapeutic Candidate

Patrick M. Utsu, , Deborah O. Nwosa, Adanna D. Nwagu, Innocent Benjamin, Immaculata J. Ikot, Ededet A. Eno, Offiong E. Offiong, Adedapo S. Adeyinka,
Published: 20 March 2023

Abstract: Antimicrobial and antituberculosis activities of transition metal complex Cu(I) and Cu(II) from salicylhydrazone of anthranihydrazide (HL1) have been theoretically investigated using DFT methods at ωB97XD, PBEPBE, MPW1PW91, HSEH1PBE, CAM-B3LYP/6-311++G(d,p) level of theory. Owing to the fact that microbial and tuberculosis attacked still prevail despite studies reported in the literatures. This study utilized a higher theoretical model to unravel necessary information about the possible application of the HL1 and its complexes as a potential drug candidate. The results obtained reveal that the ligand (HL1) had the higher energy gap for the HES and MPW whereas, it Cu(II) complex had the least energy gap making it more reactive in the biological environment compared to its counterpart. The Natural Bond orbital (NBO) analysis reveals molecular interactions are of four kinds; LP→BD*, LP→LP*, LP*→BD*, BD*→BD*, and BD*→LP* where the higher perturbation energy was observed from BD*(C2-C3) → BD*(C4- 5) with the energy of 231.74 kcal/mol. The vibration analysis shows that the studied complexes have 32 atoms and 90 normal modes, with 20 symmetric, 7 asymmetric, 31 bending, and 32 ring torsional distribution. And their theoretical wavelength of absorption was observed to be in good agreement with experimental reported values. Cu(II) was observed with the highest dipole moment and first-order hyperpolarizability (βtotal) with corresponding values of 9.30D and 19.268 which shows its can be good for medicinal application. Molecular docking screening showed that the ligand and its complexes have better antimicrobial activities compared to antituberculosis.
Keywords: Antimicrobial / antituberculosis / anthranihydrazide / Isoniazid drug / DFT / salicylhydrazone

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