DNA Interaction, Molecular Docking, Antimicrobial, Anticancer and Thermal Studies of Ternary Metal Complexes of N-Methylbenzylamine and Ethylenediamine

N-Methylbenzylamine and ethylenediamine were utilized as primary and auxiliary ligands, respectively, alongside metal salts to synthesize ternary metal complexes: [FeCl3(Nmba)(en)], [CoCl2(Nmba)(en)(H2O)] and [CuCl2(Nmba)(en)(H2O)]. These complexes were thoroughly characterized using spectral and analytical techniques, revealing an octahedral geometry for all. Coats-Redfern calculations indicated their non-spontaneous nature yet highlighted their thermal stability. DNA binding studies unveiled a groove binding mode for the complexes, with intrinsic binding constants (Kb) and Stern-Volmer quenching constant (Ksq) supporting their strong binding capabilities. Nuclease activity against pBR322 was assessed through gel electrophoresis. Additionally, docking studies using AutoDock 4.2 software provided insights into their binding affinities. In terms of biological activities, the Cu complex demonstrated superior cytotoxicity and antibacterial and antifungal properties compared to the other ternary metal complexes. This suggests its potential for further exploration in biomedical applications. The present paper involves synthesis of ternary metal complexes of N-methylbenzylamine with ethylenediamine followed by characterization by sophisticated analytical techniques. DNA interaction studies revealed the groove mode of binding of complexes to CT-DNA. Biological assays revealed considerable antibacterial and antifungal activities for the ternary metal complexes, with complex 3 showing the highest efficacy and greater cytotoxicity. Molecular docking studies with human topoisomerase I (PDB ID: 1T8I) revealed their binding affinities.image