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Cinnamic acid derivatives acting against aspergillus fungi. taq polymerase i a potential molecular target

机译:肉桂酸衍生物对抗曲霉菌。 taq聚合酶i是潜在的分子靶标

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摘要

Some members of a series of cinnamic acid derivatives possess promising inhibitory activities in cellular assays against fungi of the Aspergillus genus. In order to search for a possible molecular target of such compounds, their role as Taq polymerase I inhibitors was studied. Four of the compounds studied displayed IC_(50) values within the range of those considered active as DNA polymerase inhibitors when searching for new cytotoxic molecules. The results obtained in our molecular modeling study appear to show that the inhibitory activity depends on the presence of a stabilizing interaction between the phenylpropanoid derivatives and the residues Asp610, Thr664, Phe667, Tyr671, and Asp785 located in the active site of Taq polymerase I. Also, it is possible to assert that the polymerization of DNA would be the molecular target of cinnamic acid derivatives with antifungal activity, which correlates with the inhibition of Taq polymerase I and the quantitative descriptor for the lipophilia (ClogP).
机译:一系列肉桂酸衍生物的一些成员在针对曲霉属真菌的细胞测定中具有有希望的抑制活性。为了寻找此类化合物的可能分子靶标,研究了它们作为Taq聚合酶I抑制剂的作用。在研究新的细胞毒性分子时,研究的四种化合物显示的IC_(50)值在被视为有活性的DNA聚合酶抑制剂的范围内。在我们的分子模型研究中获得的结果似乎表明,抑制活性取决于苯基丙烷衍生物与Taq聚合酶I活性位点中的残基Asp610,Thr664,Phe667,Tyr671和Asp785之间稳定相互作用的存在。同样,可以断言DNA的聚合将是具有抗真菌活性的肉桂酸衍生物的分子靶标,这与Taq聚合酶I的抑制和亲脂性(ClogP)的定量描述有关。

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