From Molecular Docking to 3D-Quantitative Structure-Activity Relationships (3D-QSAR): Insights into the Binding Mode of 5-Lipoxygenase Inhibitors

Gokcen Eren; Antonio Macchiarulo; Erden Banoglu

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From Molecular Docking to 3D-Quantitative Structure-Activity Relationships (3D-QSAR): Insights into the Binding Mode of 5-Lipoxygenase Inhibitors

机译：从分子对接到3D定量结构-活性关系（3D-QSAR）：深入了解5-Lipoxygenase抑制剂的结合方式

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Pharmacological intervention with 5-Lipoxygenase (5-LO) is a promising strategy for treatment of inflammatory and allergic ailments, including asthma. With the aim of developing predictive models of 5-LO affinity and gaining insights into the molecular basis of ligand-target interaction, we herein describe QSAR studies of 59 diverse nonredox-competitive 5-LO inhibitors based on the use of molecular shape descriptors and docking experiments. These studies have successfully yielded a predictive modelable to explain much of the variance in the activity of the training set compounds while predicting satisfactorily the 5-LO inhibitory activity of an external test set of compounds. The inspection of the selected variables in the QSAR equation unveils the importance of specific interactions which are observed from docking experiments. Collectively, these results may be used to design novel potent and selective nonredox 5-LO inhibitors.

机译：5-Lipoxygenase（5-LO）的药理干预是一种治疗炎症和过敏性疾病（包括哮喘）的有前途的策略。为了开发5-LO亲和力的预测模型并获得对配体-靶标相互作用的分子基础的见解，我们在此基于分子形状描述符和对接的使用，描述了59种不同的非氧化还原竞争性5-LO抑制剂的QSAR研究。实验。这些研究成功地产生了可预测的模型，可以解释训练集化合物活性的大部分差异，同时令人满意地预测化合物外部测试集的5-LO抑制活性。对QSAR方程中所选变量的检查揭示了对接实验中观察到的特定相互作用的重要性。总的来说，这些结果可用于设计新型有效的和选择性的非氧化还原5-LO抑制剂。

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《Molecular informatics》 |2012年第2期|共12页
作者
Gokcen Eren; Antonio Macchiarulo; Erden Banoglu;
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正文语种 eng
中图分类普通生物学;
关键词
5-LO; Nonredox 5-LO inhibitor; 3D-QSAR; Molecular docking;

机译：5-LO;Nonredox 5-LO抑制剂;3D-QSAR;分子对接;

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From Molecular Docking to 3D-Quantitative Structure-Activity Relationships (3D-QSAR): Insights into the Binding Mode of 5-Lipoxygenase Inhibitors

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