摘要 : The reaction of 5-methyl-3-phenyl-1H-indole-2-carbohydrazide with 4-methoxybenzaldehyde gave the new ligand molecule; N'-(4-methoxybenzylidene)-5-methyl-3-phenyl-1H-indole-2-carbohydrazide. The novel Cu(II), Co(II) and Zn(II) coor... 展开 The reaction of 5-methyl-3-phenyl-1H-indole-2-carbohydrazide with 4-methoxybenzaldehyde gave the new ligand molecule; N'-(4-methoxybenzylidene)-5-methyl-3-phenyl-1H-indole-2-carbohydrazide. The novel Cu(II), Co(II) and Zn(II) coordination complexes have been successfully prepared. The newly prepared ligand and its coordination complexes were characterized by analytical, FT-IR, H-1 NMR, mass, UV-visible, molar conductivity, and magnetic susceptibility measurements. The spectral data reveal the octahedral geometry for all the metal (II) complexes. DFT estimations for the ligand at the DFT/B3LYP level via 6-31G(++) (d, p) replicate the structure and geometry. Furthermore, molecular docking and ADME calculations were also performed to correlate and interpret the experimental results. The biological activity study illustrated enhancement in the activity of the free ligand containing bioactive indole moiety upon complex formation. The newly prepared Cu(II) and Zn(II) coordination complexes may be considered a promising antibacterial and antifungal agent. The Cu(II) and Zn(II) complexes showed MIC 12.5 mu g mL(-1) against E. coli, S. aureus and C. oxysporum. Also, the Zn(II) complex showed promising anti-TB activity against M. tuberculosis (MIC 3.125 mu g mL(-1)). Further, the study extended to evaluate their in vitro antioxidant activity, and in silico docking study against Cytochrome c Peroxidase (PDB ID: 2 x 08), the Cu(II) complex showed excellent activity as compared to standard drug. 收起