应用CoMFA研究抗菌肽的三维定量构效关系

3D-QSAR study on antimicrobial peptides by CoMFA method

采用比较分子场分析(CoMFA)方法对抗菌九肽、抗菌十四肽、抗菌十八肽进行三维定量构效关系(3D-QSAR)分析,建立了预测力强的3D-QSAR模型.结果表明,所建立的3D-QSAR模型对三种抗菌肽均有较好的统计学稳定性及预测能力(抗菌九肽:交叉验证系数q^2=0.537,非交叉验证相关系数r^2=0.961,外部样本检验复相关系数Q_(ext)~2=0.883;抗菌十四肽:q^2=0.502,r^2=0.718,Q_(ext)~2=0.645;抗菌十八肽:q^2=0.550,r^2=0.967,Q_(ext)~2=0.989).三维等势图不仅解释了抗菌肽结构与活性的关系,而且为抗菌肽的进一步合成提供了理论依据.

The three - dimensional quantitative stuctures - activity relationship （3 D - QSAR） of antimicrobial peptides was studied by comparative molecular field analysis （CoMFA） method, and the stability and predictive ability of the 3D - QSAR model were established. The results show that the 3D - QSAR model has a great prediction for antimicrobial peptides （ nine AMPs ： correlation coefficient q^2 = 0. 537, non - cross - validation correlation coefficient r^2 =0. 961, predicted values versus experimental ones of external samples Qext^2 = 0. 883 ; fourteen AMPs ： q^2 = 0. 502, r^2 = 0. 718, Qext^2 = 0. 645 ; eighteen AMPs ：q^2 = 0. 550, r^2 = 0. 967, Qext^2 = 0. 989）. The counter map not only explains the relationship between peptides structure and activity, but also provides the basis for antimicrobial peptides further research.