锰（III）与8

锰（III）配合物（1） [Mn（8-hq）3 ]（其中8-hq = 8-羟基喹啉）已经合成，并通过元素，光谱（紫外可见，FT-IR）和热分析进行了表征。配合物（1）的结构已通过单晶X射线衍射研究确定，并且锰（III）离子周围的构型为细长的八面体配位几何。对配体及其配合物进行密度泛函理论计算。通过吸收，荧光，圆二向色（CD）光谱和粘度测量研究了配体和复合物1与小牛胸腺DNA（CT-DNA）的结合研究。吸收光谱研究表明，配体和配合物1结合到DNA凹槽，其固有结合强度被发现为2.57×10 4和2.91×10 4 M -1。分子对接研究证实了配合物1是次要的沟槽结合剂，并通过氢键相互作用使其稳定。复合物1对牛血清白蛋白（BSA）蛋白具有良好的结合倾向。在体外的细胞毒性复杂研究1对乳腺癌细胞系（MCF-7）表明，它具有充当有效的抗癌药物，与IC的电势50值为3.25μM。已经筛选了配体及其复合物的抗微生物活性，并且该复合物显示出比游离配体更好的抗微生物活性。

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Synthesis, molecular structure, theoretical calculation, DNA/protein interaction and cytotoxic activity of manganese(III) complex with 8-hydroxyquinoline

Manganese(III) complex (1) [Mn(8-hq)3] (where 8-hq = 8-hydroxyquinoline) has been synthesized and characterized by elemental, spectral (UV–vis, FT-IR) and thermal analysis. The structure of complex (1) has been determined by single crystal X-ray diffraction studies and the configuration around manganese(III) ion was elongated octahedral coordination geometry. Density functional theory calculations were performed for ligand and its complex. Binding studies of ligand and complex 1 with calf thymus DNA (CT-DNA) was investigated by absorption, fluorescence, circular dichroic (CD) spectroscopy and viscosity measurements. Absorption spectral studies revealed that ligand and complex 1 binds to DNA groove and its intrinsic binding strength has been found to be 2.57 × 104 and 2.91 × 104 M−1. A molecular docking study confirm that the complex 1 is a minor groove binder and was stabilized through hydrogen bonding interactions. Complex 1 exhibits a good binding propensity to bovine serum albumin (BSA) protein. The in vitro cytotoxicity study of complex 1 on breast cancer cell line (MCF-7) indicate that it has the potential to act as effective anticancer drug, with IC50 values of 3.25 μM. The ligand and its complex have been screened for antimicrobial activities and the complex showed better antimicrobial activity than the free ligand.