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Synthesis and characterization of copper complexes of phenylpiperazine ring-based ligands and evaluation of their antimicrobial, BSA binding, computational, and molecular docking studies

This paper describes the synthesise of copper complexes of phenylpiperazine ring-based ligands and characterization via physical and spectroscopic methods. Structure of complexes has been proposed on the basis of UV-vis, IR and Mass fragmentation pattern and additionally supported by electrochemical and thermogravimetric analysis. Low molar conductance value of metal complexes in water and DMSO suggest non-ionic nature of complexes which is in agreement of proposed structure. TGA curve, where loss of coordinated solvent molecules starts early followed by loss of ligand itself also support the proposed structures. Percentage ash content analysis also indicate that only one copper metal is binding to the ligands reported here. Antibacterial activity of metal complexes has been performed by agar well diffusion method and indicated these metal complexes possess higher activity than the corresponding ligands. Binding interaction of these complexes were studied with BSA protein by UV-vis spectroscopic methods and binding constant was calculated which indicated that the complexes are having moderate affinity. Some complexes were also geometrically optimized to lowest energy ground state by using DFT calculations. Docking study of these optimized structures with BSA protein revealed these metal complexes exhibit hydrophobic interaction owing to the aromatic bulk in the ligand.