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Quantitative structure-activity relationship models for bitter-tasting tripeptides based on integrated descriptors

机译：基于集成描述仪的苦涩品尝三肽的定量结构 - 活动关系模型

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In the present work, three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed in an attempt to predict the key features of bitter-tasting tripeptides. The 3D-QSAR models were carried out by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods and the corresponding statistical correlation coefficients R-cv(2) for the training set are 0.534 and 0.547, respectively, the predicted correlation coefficients R-pred(2) for the test set are found to be 0.7162 and 0.5792, respectively. The information obtained from the QSAR contour maps enables the interpretation of the structure-activity relationship. In addition, molecular docking was also employed to investigate the interaction between bitter-tasting peptides and related receptor hTAS2R1, results indicate that the Lys76, Pro188 and His243 were significant for binding to the peptides, and some essential features were identified to deduce some interesting structure-activity relationships. The present QSAR models along with information contour maps and molecular docking study may be used for designing and predicting novel bitter-tasting peptides.
机译：在本作工作中，开发了三维定量结构 - 活动关系（3D-QSAR）模型以试图预测苦涩的三肽的关键特征。通过比较分子场分析（COMFA）和比较分子相似性指数（COMSIA）方法和训练集的相应统计相关系数R-CV（2）分别是0.534和0.547的3D-QSAR模型分别为0.534和0.547测试集的预测相关系数R-PEAT（2）分别为0.7162和0.5792。从QSAR轮廓图获得的信息可以解释结构 - 活动关系。此外，还采用分子对接来研究苦味品尝肽和相关受体HTAS2R1之间的相互作用，结果表明Lys76，Pro188和His243对肽结合具有重要意义，并且鉴定了一些基本特征以推导出一些有趣的结构 - 行为关系。本QSAR模型以及信息等高图和分子对接研究可用于设计和预测新的苦味肽。

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