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首页> 外文期刊>Open Pharmaceutical Sciences Journal >Development and Validation of a Robust QSAR Model For Piperazine and Keto Piperazine Derivatives as Renin Inhibitors
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Development and Validation of a Robust QSAR Model For Piperazine and Keto Piperazine Derivatives as Renin Inhibitors

机译：哌嗪和酮基哌嗪衍生物作为肾素抑制剂的鲁棒QSAR模型的开发和验证

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Background:The renin is a key performer in the renin–angiotensin system, and it offers a resource for the beneficial action of hypertension and heart malfunction. The keto piperazine based renin inhibitors have shown greater potential and good biavaibility. Objective:To develop a highly efficient QSAR model for 80 piperazines and keto piperazines to predict renin enzyme inhibitory activity. Methods:The renin inhibitory activity (IC_(50)) was considered as biological activity. Dragon software, version 5.5 was used for calculation of physicochemical parameters. Sequential MLR (multiple linear regression) is carried out to create quantitative structure–activity relationship models, which were again evaluated in support of statistical significance and analytical capacity by inner and exterior validation.Results:The greatest QSAR model was a correlation coefficient (R~(2)) of 0.846, cross-validation correlation coefficient (Q~(2)) of 0.818 and, R~(2) pred of 0.821. The leave one out cross validation method was used to assess the performance of the chosen model. Conclusion:The quantitative structure–activity relationship model suggests that the constitutional descriptors (Sv, nDB, nO) play a vital role in binding of ligands with renin enzyme. The information presented provides important structural insight in designing more potent renin enzyme inhibitors.
机译：背景：肾素在肾素-血管紧张素系统中起关键作用，它为高血压和心脏衰竭的有益作用提供了资源。基于酮哌嗪的肾素抑制剂已显示出更大的潜力和良好的可利用性。目的：建立高效的80种哌嗪和酮哌嗪QSAR模型，预测肾素酶的抑制活性。方法：将肾素抑制活性（IC_（50））视为生物学活性。 5.5版Dragon软件用于计算理化参数。进行了序列MLR（多元线性回归）以创建定量的构效关系模型，并通过内部和外部验证对其进行了评估，以支持统计显着性和分析能力。结果：最大的QSAR模型是相关系数（R〜 （2））为0.846，交叉验证相关系数（Q〜（2））为0.818，R〜（2）pred为0.821。留一法交叉验证方法用于评估所选模型的性能。结论：定量构效关系模型表明，结构描述符（Sv，nDB，nO）在肾素配体结合中起着至关重要的作用。所提供的信息为设计更有效的肾素酶抑制剂提供了重要的结构见解。

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