Synthesis, DFT, Molecular Docking, and Antimicrobial Studies of New Indole‐Thiosemicarbazone Ligand and Their Complexes with Fe(III), Co(II), Ni(II), Cu(II)

Indole-3-carbaldehyde based novel ligand (E)-2-((1-benzyl-1H-indol-3-yl)methylene)-N-methylhydrazine-1-carbothioamide (MBIHC) and its metal complexes [(MBIHC)₂FeCl₂]Cl(C1), [(MBIHC^-)₂Co] (C2), [(MBIHC^-)₂Ni] (C3), and [(MBIHC^-)₂Cu] (C4) have been synthesized. All synthesized compounds have been characterized by various spectroanalytical techniques. The structure of MBIHC was confirmed by single-crystal X-ray data. The geometry of metal complexes was determined by spectroscopic and computational studies. In the case of iron complex, ligand MBIHC coordinated to the metal ion in bidentate mode (via nitrogen, sulphur donor atoms) while in the case of cobalt, nickel, and copper complexes ligand act as a tridentate ligand (via nitrogen, sulphur, carbene donor atoms). In vitro, antifungal and antibacterial studies of ligand and metal complexes were assayed against C. albicans, C. glabrata, E. coli, and K. pneumoniae pathogens. In antifungal activity, complex C1 exhibited a greater inhibition zone than the other compounds for the both examined fungi C. albicans (24±0.32 mm) and C. glabrata (20±0.16 mm). However, the antifungal activities of complex C2 has shown better activity against both E. coli (25±0.24 mm) and K. pneumoniae (16±0.80 mm) pathogens than the other examined compound. Complex C2 has found even better than the benchmark drug Ampiciline in case of E. coli. Further, the DFT calculations and molecular docking studies also validate the experimental bioactivity results of examined compounds.