Design, biological evaluation, solvatochromic, DFT, and molecular docking studies of new metal complexes derived from a semicarbazone ligand

Abstract

Abstract The current study describes the synthesis and characterization of novel Ni(II), Co(II), and Fe(III) complexes of the semicarbazone ligand (ACMHCA). Spectroscopic, conductance, elemental, and magnetic studies confirmed octahedral geometries. Solvatochromic fluorescence analyses, supported by DFT/TD-DFT calculations, revealed higher excited-state dipole moments indicating increased polarity upon excitation. Among the complexes, Co(II)-ACMHCA displayed the highest polarizability and hyperpolarizability, suggesting potential in optoelectronics. Biological assays demonstrated notable antimicrobial and anticancer activities, with docking studies confirming strong receptor binding. These findings highlight the therapeutic and functional potential of ACMHCA-based metal complexes.