DNA and albumin interaction studies of imidazole-based thiosemicarbazone-metal(II) chelates using spectroscopic and molecular docking methods: DNA cleavage, antioxidant and anti-inflammatory properties

In this research article, we present our findings on the successful chemical synthesis of a novel thiosemicarbazone ligand (L) based on imidazole and its spectral characterizations. Additionally, we have synthesized and characterized its Cu(II), Co(II), Ni(II) and Zn(II) complexes (1-4). Spectral and molecular docking analyses revealed that the metal complexes exhibited strong binding affinity towards DNA with complex 1 showing the highest binding affinity among all the complexes. The order of DNA cleavage activity among the complexes was found to be 1 > 2 > 3 > 4. Additionally, complex 2 showed the strongest affinity for BSA compared to the other complexes indicating its potential as a protein binder.Complex 1 showed effective hydrogen atom donation to neutralize DPPH radicals and inhibit their damaging effects while complex 2 exhibited the highest scavenging activity against H2O2 suggesting its antioxidant potential. Moreover, the anti-inflammatory activity of the complexes was evaluated using the BSA denaturation assay. The findings of this article contribute to the understanding of the potential of complexes 1 and 2 as DNA and protein targeting agents and provide a foundation for further research to explore their chemotherapeutic applications.