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 2 cv for the training set are 0.534 and 0.547, respectively, the predicted correlation coefficients R 2 pred 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.

中文翻译：

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基于综合描述符的苦味三肽定量构效关系模型

在目前的工作中，开发了三维定量构效关系 (3D-QSAR) 模型，试图预测苦味三肽的关键特征。3D-QSAR模型通过比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）方法进行，训练集对应的统计相关系数R 2 cv 分别为0.534和0.547，预测相关系数发现测试集的 R 2 pred 分别为 0.7162 和 0.5792。从 QSAR 等高线图中获得的信息能够解释构效关系。此外，还采用分子对接来研究苦味肽与相关受体 hTAS2R1 之间的相互作用，结果表明 Lys76、Pro188 和 His243 对与肽的结合具有重要意义，并且鉴定了一些基本特征以推断出一些有趣的结构-活性关系。目前的 QSAR 模型以及信息等高线图和分子对接研究可用于设计和预测新的苦味肽。