In vitro and In silico studies on the anticancer and antimicrobial activity of Cu(II), Ni(II) and Co(II) complexes with bis (pyrazolyl) borate derivative ligand

A bidentate N-donor pyrazole-based ligand abbreviated as K[H2B(PzMe2)2] and corresponding complexes with Cu(II), Ni(II) and Co(II) were synthesized and characterized, where PzMe2=3,5-dimethylpyrazole. The synthesized ligand and complexes were evaluated for anticancer activities against (MDA-MB-231) human breast cell line. Their Antibacterial activity against gram-positive and gram-negative bacteria was investigated. Also, their molecular docking with YmaH (PDB ID: 3HSB), ecKAS III (PDB ID: 1HNJ) protein and DNA dodecamer (PDB ID: 1BNA) as the possible targets was performed. In silico molecular docking along with the experimental MTT assay and antibacterial studies, indicated the metal complexes are more bioactive than free uncoordinated ligand and can be excellent candidates for further evaluations in the biological area.