Tailoring of new Ni(II), Hg(II) and UO2(II)–hydrazide complexes: characterization, studies in-vitro and in-silico as well as the Hartree-Fock modeling

A new hydrazide ligand was prepared to synthesize Ni(II), Hg(II) and UO2(II) complexes, which elucidated by all possible tools. Accordingly, 1M:2L molar ratio was suggested for Ni(II) and Hg(II) complexes, while UO2(II) complex close to 1:1 ratio. The ligand binds as a bidentate or tridentate mode either as a monobasic via deprotonation of azomethine group or as a neutral with Hg(II) complex. A square-planer geometry was suggested for [Ni(L)2], while the other complexes reveal octahedral geometry. The antimicrobial screening was performed as well as the antioxidant and cytotoxic activity test towards Ehrlich ascites cells. The ligand and its Ni(II) complex produce a notable inhibition for microorganisms, while their antioxidant and cytotoxicity are up to the standards themselves. The DFT/B3LYP and Hartree-Fock (HF) methods were used to optimize the structures under suitable basis sets to obtain essential parameters and 3D-maps. Utilizing Swiss-ADME link reveals the positive response of the ligand to blood brain barrier and human intestinal absorption. Moreover, other silico tests were performed via Pharmacophore and Molecular Operating Environmental module (MOE) against different proteins. Finally, the agreement between vitro and silico results was noticed with the ligand and its Ni(II)complex.