Study on Quantitative Structure-Activity Relationships of HLA-A*0201 Restrictive CTL Epitopes
MEI Hu1,2, ZHOU Yuan1, LIAO Zhi-Hua3, LI Zhi-Liang*,1,2
(1 College of Chemistry and Chemical Engineering, Chongqing University, 2 Key Laboratory of Biomedical Engineering of Both Ministry of Education of China and Chongqing City, Chongqing 400044) (3 School of Life Sciences, Southwest Normal University, Chongqing 400715)
Abstract：VHSE descriptors were employed by using GA-PLS to establish QSAR models of 102 HLA-A*0201 restrictive CTL epitopes for major histocompatibility complex or human leukocytoantigen. After removing 3 outliers, total 99 samples were finally used to develop QSAR models. According to the results of cross-validation and those of external validation on 50 test samples, an optimal PLS model (A＝2) was derived whose R2, Q2 (leave one out) and were 0.755, 0.621 and 0.680 respectively. From the results of QSAR studies, it can be seen that hydrophobic properties at positions 1, 2, 7, 8 and 9, steric properties at positions 1 and 2 together with electronic properties at positions 4 and 6, were close related to the binding affinities of CTL epitopes.