Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes

A novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4 -phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1 H and 13 C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with dox-orubicin serving as the standard. The study revealed that Zn(II) complex showed significant activity to inhibit growth of HepG2, MCF7, A549, and HCT116 cell lines by a factor of 88, 70, 75, and 70, respec-tively, when compared to untreated. In addition, the reported compounds were optimized by employing Gaussian16 program package with B3LYP functional incorporating dispersion with two different basis sets (LanL2DZ and 6-31G(d,p)). Moreover, Autodock Vina software was used to assess the biological effective-ness of the studied compounds against SARS-CoV-2 Omicron variant (PDB ID: 7T9K).(c) 2022 Elsevier B.V. All rights reserved.