Novel metal (II) complexes with 2, 2’- bithiophene ligands as promising antibacterial agents: Spectral investigation, electrochemical behavior, DFT studies, in vitro and in silico biological properties

•New complexes with bithiophene derivatives were synthesized and characterized.•Molecular structures of the complexes were investigated using DFT calculations.•Reactivity and biological properties were predicted by computational methods.•The drug-likeness profile of the compounds was investigated in silico and in vitro. The present study reports the synthesis, characterization, electrochemical behavior, and antimicrobial potential of novel bithiophene derivatives and their nickel (II) and copper (II) metal complexes. The coordination mode, geometry, and formula of all the compounds were investigated using a combination of physical, analytical, spectral methods and DFT calculations. The electrochemical properties of the synthesized compounds as evaluated by cyclic voltammetry showed that the redox potentials of the complexes are mainly influenced by the chelate structure, the ligand geometry, and the inductive effect of the substituents. The selected ligands and their metal (II) complexes demonstrate promising antimicrobial activity in both in vitro and in silico studies, indicating their potential as drug candidates. In addition, molecular docking studies show that both ligands and complexes could act as bacterial enzyme inhibitors supporting the newly discovered potential of this type of molecule.