SYNTHESIS OF NEW LIGAND-BASED PHOSPHAZO RING AND ITS TRANSITION METAL COMPLEXES AS CANCER INHIBITOR: SPECTROSCOPIC, DFT, ANTIMICROBIAL, AND MOLECULAR DOCKING INVESTIGATIONS

Abstract

A condensation between 2-sulfanilamidopyrimidine and a p-toluidine dimer of cyclodiazadiphosphetidine resulted in the formation of a new ligand, 2,2,4,4-tetrachloro-1,3-di-[p-tolyl]-2,4-di-[N-(pyrimidin-2-yl) benzenesulfonamide]-1,3,2,4-diazadiphosphetidine, (H2L). We investigated the chemical behavior of the newly prepared ligand was investigated by treating it with some chosen metal ions at a stoichiometric ratio of 1:2 (L:M), where M = Fe(III), Fe(II), Cu(II), Zn(II), Cd(II), and Ag(I), to provide colored complexes with accepted yields. Then, we characterized the ligand and related complexes using spectroscopic and analytical techniques. Investigations revealed that the geometrical structure of the complexes was octahedral, except for the silver complex was tetrahedral. From the spectral analyses, we observed that the ligand coordinated with metal ions through the enolic OH of the sulfonamide group and pyrimidine-N of the pyrimidine ring. The molecular geometries have also been optimized by using density functional theory (DFT-B3LYP) methods. Additionally, molecular electrostatic potential (MEP), and chemical activity parameters, including chemical hardness, electronegativity, softness, and other parameters have been investigated. We also tested H2L and its metal complexes for their ability to inhibit the growth of bacterial cells against different types of microorganisms and cancer cells against two different cell lines: MCF-7 and HTC-116. Accordingly, the recently synthesized ligand (H2L) and its metal complexes exhibited good antimicrobial and antiproliferative actions. Hence, we finally conducted molecular docking of the ligand and its complexes to verify their drug ability.