Anticancer activity of Co(III) complex containing mixed ligand bis(5-phenyl-1,2,4-triazole)-3-sulfinamide and o-phen: Crystal structure, DFT, and Hirshfeld surface analysis

Abstract

The cobalt complexes have demonstrated potential as antibacterial, antifungal, and anticancer agents, further enhancing their significance in the field of medicinal chemistry. Here, a cobalt(III) complex [Co(ptsm)H2O(o-phen)]·CH3OH containing in situ formed bis(5-phenyl-1,2,4-triazole)-3-sulfinamide (ptsm), 1,10-phenanthroline, and H2O molecule as ligand along with methanol molecule as crystallized solvent has been synthesized and characterized by various spectroscopic and X-ray crystallography techniques. The cobalt complex crystallizes in a triclinic system with space group P-1. The DFT and TD-DFT calculations were also performed to optimize geometry and better understand electronic transitions. The outcomes of quantum chemical calculations (TD-DFT and DFT) match the characteristics of the experiments. Various intermolecular interactions in complex 1 have been quantitively explained with Hirshfeld surface analysis. The MTT assay assessed the cytotoxicity of complex 1 against Dalton's lymphoma (DL) cells, yielding IC50 values of 40 µM. The AO/EtBr dual staining and DAPI staining further confirm the cytotoxic potential of the complex 1.