4,4,4-trifluoro-1-phenylbutane-1,3-dione metal [Cu(II) and Ni(II)] complexes as an superlative antibacterial agent against MRSA: Synthesis, structural quantum-chemical and molecular docking studies

Abstract

• Copper and nickel complexes with β-diketone derivative were successfully synthesized and characterized. • Single crystals structures were confirmed by X-ray diffraction method and the coordinates were optimized with DFT calculations. • Antibacterial activities show that the complexes inhibit bacterial growth significantly in the presence of light compared to the absence of light. • Complexes showed very good binding affinity with FtsZ protein of MRSA. Infectious disease caused by multi-drug resistant (MDR) bacteria is a major problem in the present scenario due to the lack of treatment. In the present investigation, two β-diketone metal complexes {[Cu(TFPBD) 2 ]: complex 1 and Ni[(TFPBD) 2 (THF) 2 ]: complex 2} are synthesized using 4,4,4-trifluoro-1-phenylbutane-1,3-dione (TFPBD) ligand, and are characterized by FT-IR, TGA,UV-visible, SEM and EDX. Complexes 1 and 2 were structurally confirmed by single crystal X-ray analysis and are optimized using density functional theory. Slightly distorted square planar (complex 1) and octahedral (complex 2) geometry around the central metal ion is explored. Several intermolecular hydrogen bond and π-π interactions involved in the crystal packing were observed and are quantified by Hirshfeld surface analysis. The new metal complexes inhibited MRSA growth significantly and MIC of complexes are determined in the presence and absence of visible light. Complex 1 showed better MIC value compared to Complex 2. Copper complex reduced MRSA growth (5.3 to 0.1 Log CFU/mL) within 12 h and zone of inhibition at 12 µg/ml is 12 mm in presence of light. In this view, synthesized metal complexes are docked with FtsZ protein of MRSA using docking studies. FtsZ is an essential target for discovering new antibacterial compounds.