应用CoMFA研究抗菌肽的三维定量构效关系

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.

3D-QSAR Study on Antimicrobial Peptides by CoMFA Method

The three-dimensional quantitative stuctures-activity relationship (3D-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 q2=0.537, non-cross-validation correlation coefficient r2=0.961, predicted values versus experimental ones of external samples Qext2=0.883; fourteen AMPs: q2=0.502, r2=0.718, Qext2=0.645; eighteen AMPs:q2=0.550, r2=0.967, Qext2=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.