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Abstract：
Copper(II) complexes with a general formula [Cu2(3,4-F2C6H3CH2COO)4(L)2], where L = 2-methylpyridine (1) and 3-methylpyridine (2), are reported here. The FTIR spectra of the complexes confirmed the bridging bidentate coordination mode of the carboxylate ligand. The low (475 and 449 cm-1) and strong (727 & 725 cm-1) intensity bands in the FTIR spectra, due to Cu-N stretches and pyridyl ring vibrations, confirmed coordination of the 2-/3-methyl pyridine co-ligands in complexes 1 and 2, respectively. A binuclear paddlewheel structural arrangement with a square pyramidal geometry was confirmed for copper atoms in the complexes via single-crystal X-ray analysis. The DPPH, •OH radical, and α-amylase enzyme inhibition assays showed higher activities for the complexes than for the free ligand acid. The binding constant (Kb = 1.32 × 105 for 1 and 5.33 × 105 for 2) calculated via UV-VIS absorption measurements and docking scores (-6.59 for 1 and -7.43 for 2) calculated via molecular docking showed higher SS-DNA binding potential for 2 compared to 1. Viscosity measurement also reflected higher DNA binding ability for 2 than 1. Both complexes 1 and 2 (docking scores of -7.43 and -6.95, respectively) were found to be more active inhibitors than the free ligand acid (docking score of -5.5159) against the target α-amylase protein. This in silico study has shown that the herein reported compounds follow the rules of drug-likeness and exhibit good potential for bioavailability.
摘要：
通式为[Cu2（3,4-F2C6H3CH2COO）4（L）2]的铜（II）配合物，其中L=2-甲基吡啶（1）和3-甲基吡啶（2），在这里报道。配合物的FTIR光谱证实了羧酸配体的桥接双齿配位模式。FTIR光谱中的低（475和449cm-1）和强（727和725cm-1）强度带，由于Cu-N拉伸和吡啶基环振动，证实了2-/3-甲基吡啶共配体分别在配合物1和2中的配位。通过单晶X射线分析，证实了配合物中的铜原子具有方形金字塔几何形状的双核桨轮结构排列。DPPH,•OH自由基,和α-淀粉酶抑制试验显示，复合物的活性高于游离配体酸。通过UV-VIS吸收测量计算的结合常数(Kb=1.32×105对于1和5.33×105对于2)和通过分子对接计算的对接评分(-6.59对于1和-7.43对于2)显示与1相比更高的SS-DNA结合潜力。粘度测量也反映了2比1更高的DNA结合能力。发现复合物1和2(对接得分分别为-7.43和-6.95)是比游离配体酸(对接得分为-5.5159)对靶α-淀粉酶蛋白更具活性的抑制剂。该计算机模拟研究表明,本文报道的化合物遵循药物相似性的规则,并表现出良好的生物利用度潜力。
