Novel Fe (III), Cu (II), and Zn (II) Chelates of Organoselenium‐Based Schiff Base: Design, Synthesis, Characterization, DFT, Anticancer, Antimicrobial, and Antioxidant Investigations.

ABSTRACT Novel three metal complexes were synthesized starting from the selenated Schiff base 2‐(((4‐(benzylselanyl)phenyl)imino)methyl)‐5‐nitrophenol (<bold>BnSeOH</bold>) ligand. Elements, spectral data, magnetic moment, molar conductance, and thermal gravimetric investigations were used to confirm their structures, as well as X‐ray diffraction, IR, NMR, and MS spectroscopic techniques. Octahedral geometry was proposed for the Fe (III), Cu (II), and Zn (II) complexes. The anticancer and antimicrobial activities were assessed against various mammalian cells and pathogenic strains. Within this context, the Fe (III) complex and <bold>BnSeOH</bold> ligand were the most cytotoxic, and their toxicity was more pronounced in the case of HepG2 cells. Likewise, the Fe (III) complex and <bold>BnSeOH</bold> ligand showed good antimicrobial activity against Candida Albicans, Bacillus subtilis, and Pseudomonas aeruginosa pathogens. Furthermore, the antioxidant properties were also estimated using DPPH and SOD bioassays. Computational analysis revealed the ligand exhibits lower reactivity relative to its metal complexes based on the ΔE gap and η values representing energy gap and hardness. The parameters examined in this study provide valuable insight into the bonding, electronic properties, reactivity, and polarity of the compounds under investigation. The pharmacological and computational findings point to promising activities of complexes. [ABSTRACT FROM AUTHOR]