New Complexes of Isoniazid Derivative with 3d Metals: Synthesis, Structure and Molecular Docking

Abstract

This article reports the results of our study aimed at synthesizing and describing the structure and properties of new transition metal complexes with potential anti-tuberculosis and other related activities. For the first time, five bis-complexes of the ligand N’-(1-(6-methylpyridine-2-yl)ethylidene)isonicotinohydrazide (LH) with ions of five 3d metals (Cu(II), Mn(II), Co(II), Ni(II), and Zn(II)) were synthesized. The structures of all synthesized complexes in crystalline form were identified by X-ray diffraction (XRD) analysis. The resulting compounds were characterized by NMR, mass spectrometry, and electron spectroscopy. DFT/PCM calculations were performed on the structures of the five ML(OH) hydroxocomplexes formed during the hydrolysis of ML2 complexes in an aqueous medium within the physiological pH range. The binding energies of the ML(OH) complexes with the biotarget, the InhA protein of the Mycobacterium tuberculosis strain, were determined by molecular docking. The data obtained suggest that the studied complexes have high biological activity and warrant further biomedical research.