Structural variety of Cu (II), Ni (II), and Co (II) complexes of a hydrazone based on 5‐acetyl‐4‐hydroxy‐2H‐1,3‐thiazine‐2,6(3H)‐dione: Synthesis, spectroscopic, density functional theory, antitumor, and docking studies

Abstract

New nickel (II), cobalt (II), and several copper (II) complexes have been synthesized from the hydrazone ligand (AHTDSH; H2L); which obtained from 5‐acetyl‐4‐hydroxy‐2H‐1,3‐thiazine‐2,6(3H)‐dione with salicylaldehyde hydrazone. The structures of H2L ligand and the prepared complexes were confirmed by spectroscopic and analytical techniques. The ligand behaves as bis (monobasic bidentate) and dibasic tetradentate chelating agent via azomethine nitrogen and phenolic oxygen atoms. Octahedral geometries have been assigned for the prepared complexes. The Coats–Redfern equations were used to estimate the kinetic parameters (Ea, A, H, S, and G) of the thermal decomposition stages. The molecular structural characteristics of the ligand and its metal complexes were estimated based on density functional theory (DFT) level implemented in the Gaussian 09 software at B3LYP/6‐311G(d,p) level and the theoretical data were connected with the results of the experimental work. The anticancer activity of AHTDSH ligand and its complexes was demonstrated toward HepG2 cell lines. The interaction between the chemical and the active site of the CDK2 kinase was examined using a docking study of the hydrazone ligand and its complexes.