In silico molecular docking analysis and in vitro anticancer evaluation of metal (II) complexes derived from nicotinic hydrazide derivatives

BNH was synthesized through the condensation of benzil and nicotinic hydrazide. Subsequently, metal derivatives of BNH were prepared by reacting BNH with Manganese (II), Iron (II), and Copper (II) salts. Characterization of these complexes was performed using various spectroscopic techniques, including mass spectrometry, FT-IR spectroscopy, UV-Vis spectroscopy, thermogravimetric-differential thermal analysis (TG-DTA), and molar conductance studies. Measurements of molar conductance indicate that the resultant complexes are non-electrolytic. All the findings verify that BNH coordinates with metal ions and most likely take on an octahedral shape. In vitro antibacterial activity was evaluated against Escherichia coli, Bacillus subtilis, Staphylococcus aureus, and Pseudomonas aeruginosa , while antifungal properties were assessed using Candida albicans and Aspergillus niger . Additionally, the potential anticancer activity of the complexes was tested on MCF-7 cells. Molecular docking studies further supported these findings, revealing strong binding interactions with cancer cell targets. Overall, the results suggest that complexes could serve as promising candidates for the development of new antibacterial, antifungal, and anticancer agents. • M(II) complexes derived from BNH was synthesised and characterised. • complexes showed enhaced activity against gram- positive and gram-negative bacteria and fungi. • In vitro anticancer activity of complexes and BNH with MCF-7 was evaluated and compared. • Molecular Docking study of M(II) was performed using breast cancer proteins CDK8 and 4DRH.