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首页> 外文期刊>Journal of enzyme inhibition and medicinal chemistry. >Stability and binding effects of silver(I) complexes at lipoxygenase-1
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Stability and binding effects of silver(I) complexes at lipoxygenase-1

机译：银（I）配合物在脂氧合酶-1上的稳定性和结合作用

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An anti-inflammatory complex of Ag(I), namely [Ag(tpp)3(asp)](dmf) [tpp?=?triphenylphosphine, aspH?=?aspirin, dmf?=?N,N-dimethylformamide], was synthesized in an attempt to develop novel metallotherapeutic molecules. STD 1H NMR experiments were used to examine if this complex binds to LOX-1. The 1H NMR spectra in buffer Tris/D2O betrayed the existence of two complexes: the complex of aspirin and the complex of salicylic acid produced after deacetylation of aspirin. Nevertheless, the STD spectra showed that only the complex of salicylic acid is bound to the enzyme. Molecular docking and dynamics were used to complement our study. The complexes were stabilized inside a large LOX-1 cavity by establishing a network of hydrogen bonds and steric interactions. The complex formation with salicylic acid was more favorable. The in silico results provide a plausible explanation of the experimental results, which showed that only the complex with salicylic acid enters the binding cavity.
机译：Ag（I）的消炎复合物，即[Ag（tpp） 3 （asp）]（dmf）[tpp？=？三苯膦，aspH？=？阿司匹林，dmf？=？N ，N-二甲基甲酰胺]，合成以尝试开发新型的金属治疗分子。 STD 1 H NMR实验用于检查该复合物是否与LOX-1结合。缓冲液Tris / D 2 O中的 1 H NMR光谱显示存在两种复合物：阿司匹林复合物和阿斯匹林脱乙酰基后产生的水杨酸复合物。尽管如此，STD光谱显示只有水杨酸的复合物与酶结合。分子对接和动力学用于补充我们的研究。通过建立氢键和空间相互作用的网络，将络合物稳定在大的LOX-1腔内。与水杨酸的络合物形成更有利。电脑模拟的结果为实验结果提供了一个合理的解释，表明只有水杨酸的配合物才能进入结合腔。

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