一组胰蛋白酶抑制剂结合自由能的预测

The Prediction of Binding Free Energies for a Group of Trypsin Inhibitors

本文采用基于线性响应近似的自由能预测方法计算了胰蛋白酶和苯酰氨类抑制剂的结合自由能。计算结果表明,3参数和双参数模型的预测能力要明显优于单参数模型。计算得到的抑制剂和受体间的作用模式为基于结构的药物设计提供了重要的信息。

The binding affinities of a series of benzamide inhibitors with trypsin were evaluated by molecular dynamics (MD) simulations with a linear response approach. The calculated results show the predictive abilities of the two-parameter and three-parameter models are significantly better than the one-parameter model. The pattern of the interactions between inhibitors and receptor from MD simulations gives us some important structural information for the development of new drugs.