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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >3D-QSAR analysis on 6-(1-benzyl-1H-pyrrol-2-yl)-2, 4-dioxo-5-hexenoic acid derivatives as recombinant HIV-1 integrase inhibitors
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3D-QSAR analysis on 6-(1-benzyl-1H-pyrrol-2-yl)-2, 4-dioxo-5-hexenoic acid derivatives as recombinant HIV-1 integrase inhibitors

机译：6-（1-苄基-1H-吡咯-2-基）-2，4-二氧代-5-己酸衍生物作为重组HIV-1整合酶抑制剂的3D-QSAR分析

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HIV-1 integrase is a fascinating target for designing of novel HIV-1 Integrase inhibitors. Due to the development of resistance by the use of already developed inhibitors the novel inhibitors are designed that can target Integrase with higher selectivity and less toxicity profiles. The present work describes the 3D QSAR studies on series of 6-(1- Benzyl-1H-pyrrol-2-yl)-2, 4-dioxo-5-hexenoic acids for establishing quantitative relationship between biological activity and their physicochemical properties. This study was performed with 47 compounds (data set) using manual selection method and simulated annealing algorithm for the division of the data set into training and test set. In this analysis, three statistical significant models were obtained using PLS as the statistical method. The most significant model is having (q2 = 0.608) and (pred_r2 =0.699). Model showed that steric (S_881), (S_184) and electrostatic (E_496) interactions play important role in modulating the HIV-1 integrase inhibitory activity.
机译：HIV-1整合酶是设计新型HIV-1整合酶抑制剂的引人入胜的目标。由于通过使用已经开发的抑制剂产生了抗性，因此设计了可以靶向整合酶的新型抑制剂，具有更高的选择性和更低的毒性。本工作描述了一系列6-D-（1-苄基-1H-吡咯-2-基）-2、4-二氧代-5-己酸的3D QSAR研究，以建立生物学活性与其理化性质之间的定量关系。使用手动选择方法和模拟退火算法对47种化合物（数据集）进行了研究，以将数据集分为训练集和测试集。在此分析中，使用PLS作为统计方法获得了三个统计显着性模型。最重要的模型具有（q2 = 0.608）和（pred_r2 = 0.699）。模型显示空间（S_881），（S_184）和静电（E_496）相互作用在调节HIV-1整合酶抑制活性中起重要作用。

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