Computational design and characterization of platinum-II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Abstract

Pt(L1)2-, Pt(L2)2-, and Pt(L3)2-type four-coordinated hypothetical platinum-II complexes were designed and characterized computationally. Where L1, L2, and L3 are the Schiff base anions as 2-((ethylamino)methyl)-6-methoxyphenolate, 2-((ethylamino)methyl)-6-methylphenolate, and 2-((ethylamino)methyl)-6-chlorophenolate, respectively. M062X/LANL2DZ/6-31G(d,p) level was found to be the best computational level for the complexes by benchmarking analysis. Pt (Ln)2-type four-coordinated complexes were optimized in the aqueous phase at the best level. Spectroscopic properties of optimized molecular structures (IR, 1H-NMR, 13C-NMR, and UV–Vis) were calculated, and the complexes were characterized. It was determined that Pt (Ln)2-type complexes have a distorted square planar geometry. Molecular electrostatic potential maps, molecular orbital energy diagrams, and some molecular properties of the complexes were calculated. To estimate the anticancer and antibacterial activities of the complexes, they were docked against Michigan Cancer Foundation-7 (MCF7) and Mycobacterium tuberculosis (H37Rv) cell lines and compared with standard substances. According to the calculated docking parameters, the complexes were found to have higher activity than substances with anticancer and antibacterial standards. The presence of an electron-donating group in Schiff bases has been predicted to increase both anticancer and antibacterial activities.