Green-synthesis and characterization for new Schiff-base complexes; spectroscopy, conductometry, Hirshfeld properties and biological assay enhanced by in-silico study

A facile green synthesis ball milling technique was used to prepare series of oxo-N'-(1-(pyridin-2-yl) ethylidene)-3-(thiazol-2-ylamino)propanehydrazide (H2L) complexes with UO2(II), Co(II), Cu(II), Pd(II) and Zn(II) ions. The configuration of isolated compounds was established based on spectroscopic, analytical as well as conformational techniques. Material-studio package was applied to propose the most suitable atomic-distribution within the ligand and its complexes via DFT method. The octahedral geometry was proposed for all complexes through poly-dentate coordinating ligand. Series of conductometric-titrations for the ligand versus CuSO4 was carried out to estimate the formed molar-ratio and constants of association & formation. To strengthen in-vitro study, structural-property relationship (drug-likeness) was applied, the data suggested the high biological efficiency of tested compounds. On the other hand, a simulation approach through MOE software was also conducted for the ligand and its Zn(II) complex against four pathogen proteins. This to recognize the magnitude of similarity between data exported in-silico as well as in-vitro assay, which already done. The best inhibition was recorded with H2L-1p3j, H2L-1cca, Zn (II)complex-1cca complexes. Concerning the ligand and its complexes, the in-vitro study has been achieved for anti-oxidant, antimicrobial, as well as cytotoxic assay. (C) 2020 The Authors. Published by Elsevier B.V. on behalf of King Saud University.