In silico evaluation of Co(II), Mn(II), Cu(II), and Zn(II) complexes with hydrazide ligands: DFT, spectroscopic, and molecular docking studies

This study explores the structural, electronic, spectroscopic, and antimicrobial properties of compounds containing hydrazide groups and their complexes with first-row transition metal ions. Hydrazides have potential applications in medicine, biological processes, and analytical chemistry. Quantum chemical methods and molecular docking were used to analyze the complexes with Isobutryl acetic acid hydrazides (IBAH), 4-amino benzoic acid hydrazides (4-ABAH), and 4-cyano benzoic acid hydrazides (4-CBAH). The computational spectroscopic results align with experimental data. The metal complexes showed strong antibacterial properties against the crystal structure of Staph GyraseB 24kDa and E. coli GyraseB 24kDa, particularly the Cu(II)-4-CBAH (C7) and Cu(II)-4-ABAH (C10) complexes. The binding affinity and ADMET properties of these complexes are comparable to conventional antibiotics (ciprofloxacin and penicillin) and align with in vitro antibacterial performance against E. coli and S. aureus.