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首页> 外文期刊>Archiv der Pharmazie >Comparative Structural Analysis of -Glucosidase Inhibitors on Difference Species: A Computational Study
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Comparative Structural Analysis of -Glucosidase Inhibitors on Difference Species: A Computational Study

机译：-葡萄糖苷酶抑制剂对不同物种的比较结构分析：计算研究

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摘要

Structural feature analysis of chlorogenic acid derivatives made up of varying lengths of alkyl groups as -glucosidases inhibitors were performed by QSAR techniques. The statistically significant models derived from the study were validated by leave one out, Y-randomization and test set methods. The predictive capacity of the models was assessed by its validation parameters such as crossvalidated correlation coefficients (Q2), predictive residual analysis and other correlation parameters. The results obtained from the study show that the models were constructed with vsurf like properties (vsurf_ID4, vsurf_ID7 and vsurf_CW8), partial charge (Q_VSA_FNEG) and conformation dependent charged (dipoleX) descriptors. The integy moments of hydrophobicity descriptors (ID4 and ID7) are contributed for the inhibitory activity of the -glucosidases enzymes of both the species. The vsurf_ID7 descriptor has contributed significantly (negatively) for the inhibitory activity prediction of -glucosidases enzymes of S. cerevisiae. The partial negative charge on the surface of the molecules is detrimental for the activity, which reveals that the active site of the enzymes may have negatively charged groups. The pharmacophore analysis results also confirm the presence of hydrophilic properties on the vdW surface of the molecules. These results explain that the active sites of -glucosidase enzymes of both the species have the same environment for the interaction. The alkyl side chain on the molecules is important for the pharmacokinetic behavior of the molecules and reduces the interaction energy of the molecules with the water. Hence, these results will be useful for designing novel molecules with multiple activities.
机译：通过QSAR技术进行了由不同长度的烷基组成的绿原酸衍生物作为-葡萄糖苷酶抑制剂的结构特征分析。通过留一法，Y随机化和测试集方法验证了该研究得出的具有统计学意义的模型。通过交叉验证相关系数（Q 2 ），预测残差分析和其他相关参数等验证参数来评估模型的预测能力。从研究中获得的结果表明，模型具有类似vsurf的属性（vsurf_ID4，vsurf_ID7和vsurf_CW8），部分电荷（Q_VSA_FNEG）和依赖于构象的电荷（dipoleX）描述符。疏水性描述符（ID4和ID7）的整数矩对两种物种的葡糖苷酶的抑制活性都有贡献。 vsurf_ID7描述符对于酿酒酵母的-葡糖苷酶的抑制活性预测有显着（负面）贡献。分子表面的部分负电荷对活性有害，这表明酶的活性位点可能带有负电荷基团。药效团分析结果还证实了分子vdW表面上存在亲水性。这些结果说明两个物种的-葡糖苷酶的活性位点具有相同的相互作用环境。分子上的烷基侧链对于分子的药代动力学行为很重要，并降低了分子与水的相互作用能。因此，这些结果对于设计具有多种活性的新型分子将是有用的。

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