Virtual and in vitro, in vivo Screening of Transition Metal Complexes of N,N-Chelating Ligand: Experimental and Theoretical Investigations

Abstract

Several transition metal complexes [ML(phth)], where M = Cu(II), Zn(II), Co(II) and Ni(II), X = phthalic acid and L = Schiff base generated from benzene-1,2,diamine and 4-chlorobenzaldehyde, were synthesized and characterized by IR, UV-Vis, 1H NMR, 13C NMR and mass spectra. According to the physico-chemical studies, all the synthesized metal(II) complexes have a square planar geometry. The DNA nuclease activity of the synthesized metal complexes was investigated using UV absorption assay and viscosity, validating the intercalative mechanism of binding. Antimicrobial activity of the ligand and its metal(II) complexes on various microorganisms was also investigated. The optimal form and biological accessibility of the metal complexes were examined by the Gaussian 09W algorithm. These compounds were screened for drug-like activity and pharmacokinetic studies using the free SWISS ADME online software. The positive outcomes of molecular docking studies on the COVID-19 virus and cancer DNA are interesting.