Molecular Structure, Docking, Spectroscopic Characterization, Antibacterial, and Anticancer Activity of Copper(I, II), Silver(I), and Cadmium(II) Complexes

ABSTRACT Seven new complexes of [Cu(H 2 L) 2 ]I.2H 2 O (C1), [Cu(H 2 L)(HL)]ClO 4 .2H 2 O (C2), Ag(H 2 L)NO 3 (C3), Ag 2 (H 2 L)(OAc) 2 (C4), Cd (HL)(OH) (C5), Cd (HL)NO 3 (C6), and Cd (HL)Cl (C7) of [N‐phenyl‐2‐(phenylglycyl)hydrazine‐1‐carbothioamide](H 2 L) have been synthesized and characterized by various techniques. All metal complexes are mononuclear in nature, except complex [Ag 2 (H 2 L)(OAc) 2 ] (C4), which is binuclear. The complexes (C5–C7) adopt tetrahedral, square planar geometry in the copper complex (C1–C3). The DFT calculation is performed and supports the expected structures. Stability study of C3 and C7 in alkaline, acidic, and neutral pH through more than 24 h is investigated. The ligand and its metal compounds were examined for their effectiveness against three different types of bacterial strains: Gram negative ( Escherichia coli ) and Gram positive ( Streptococcus pyogenes and Bacillus polymyxa ). The findings demonstrated that the metal complexes, in comparison to the ligand, exhibited more effective antibacterial and anticancer properties against three distinct human cancer cell lines: liver, breast, and colon. Cu(I) complex (C1) exhibited the greatest anticancer effect with the lowest IC 50 value among the three investigated cell lines. The theoretical molecular docking studies revealed the active amino acids that interact with the synthesized compounds.