Tailoring of some novel bis-hydrazone metal chelates, spectral based characterization and DFT calculations for pharmaceutical applications and in-silico treatments for verification

مقال فى مجلة

2022

journal homepage: www.elsevier.com/locate/molstr

A series of new bis-hydrazone complexes was obtained from ((N’E,N’’’E)-2,2 -(1,3-phenylenebis (oxy))bis(N’-(4,5-di-tert-butyl-2-hydroxybenzylidene)acetohydrazide)) ligand (BS) with Co2+, Cu2+, Ni2+ and Zn2+ ions. The structural elucidation of such compounds was achieved using elementary examination, spectral and magnetic experiments. Detailed inspection of complexes suggested a six-coordinating environment around Co2+, Cu2+ and Zn2+ cations and square planar around Ni2+ cation. The investigated cations were coordinated with the ligand via carbonyl oxygen of ketone group, nitrogen and other deprotonated oxygen atom. The thermal degradation behavior of the prepared bis-hydrazone complexes was studied. The kinetic data for the degradation stages of investigated complexes, were calculated and confirmed endothermic nonspontaneous degradation nature. The computational study was executed by an advanced software as Materials Studio package that elucidating the mode of bonding within the investigated metal chelates. The antimicrobial efficiency of the investigated molecules against several bacteria and fungi strains suggests that, the SBCu complex has the highest activity which closes to the reference. Furthermore, MTT assay was used to screen the newly synthesized compounds against a variety of cell lines. The results are expressed by IC50 value, in which the 48 μg/ml value of Cu(II) complex indicating its success as a potential anticancer agent. This interesting result was strengthen via computations by Swiss-ADME and pharmacophore query. The in-silico results exhibited the low activity of the free ligand which improved after complexation with the Cu(II) ion, in agreement with the practical results