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

ABSTRACT N‐Methylbenzylamine and ethylenediamine were utilized as primary and auxiliary ligands, respectively, alongside metal salts to synthesize ternary metal complexes: [FeCl 3 (Nmba)(en)], [CoCl 2 (Nmba)(en)(H 2 O)] and [CuCl 2 (Nmba)(en)(H 2 O)]. 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 (K b ) and Stern–Volmer quenching constant (K sq ) 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.