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 hours and zone of inhibition at 12µg/ml is 12mm 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.

由于缺乏治疗，多药耐药 (MDR) 细菌引起的传染病是当前情况下的主要问题。在本研究中，两种β-二酮金属配合物{[Cu(TFPBD) ₂ ]：配合物1和Ni[(TFPBD) ₂ (THF) ₂]：复合物 2} 使用 4,4,4-trifluoro-1-phenylbutane-1,3-dione (TFPBD) 配体合成，并通过 FT-IR、TGA、UV-visible、SEM 和 EDX 进行表征。配合物 1 和 2 通过单晶 X 射线分析在结构上得到证实，并使用密度泛函理论进行了优化。探索了围绕中心金属离子的略微扭曲的方形平面（复合物 1）和八面体（复合物 2）几何形状。观察到晶体堆积中涉及的几个分子间氢键和 π-π 相互作用，并通过 Hirshfeld 表面分析进行量化。新的金属配合物显着抑制了 MRSA 的生长，并且在可见光存在和不存在的情况下确定了配合物的 MIC。与复合物 2 相比，复合物 1 显示出更好的 MIC 值。铜复合物降低了 MRSA 的生长（5.3 到 0. 1 Log CFU/mL) 在 12 小时内，12µg/ml 的抑菌圈在光照下为 12mm。在这个观点中，合成的金属配合物通过对接研究与 MRSA 的 FtsZ 蛋白对接。FtsZ 是发现新抗菌化合物的重要目标。