Toward the Quantitative Prediction of T-Cell Epitopes: QSAR Studies on Peptides Having Affinity with the Class I MHC Molecular HLA-A*0201
Toward the Quantitative Prediction of T-Cell Epitopes: QSAR Studies on Peptides Having Affinity with the Class I MHC Molecular HLA-A*0201
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DOI：
10.1089/cmb.2004.11.683
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
Zhihua Lin;Yuzhang Wu;Bo Zhu;B. Ni;Li Wang
中科院分区：
文献类型：
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作者：
Zhihua Lin;Yuzhang Wu;Bo Zhu;B. Ni;Li Wang
开发快速识别肽表位的方法对于疫苗开发将是有用的。本文采用经验三维定量结构-亲和力关系（3D-QSAR）方法研究了HLA-A*0201结合肽的三维结构参数（各向同性表面积伊萨和电荷指数ECI）与HLA-A * 0201/肽结合亲和力的关系。使用与I类MHC HLA-A*0201分子具有亲和力的一组102个肽作为训练集。使用40种肽的测试集来确定模型的预测值。3D-QSAR模型的aq 2 = 0.5724和highr 2 pred = 0.6955。标准回归系数表明，疏水相互作用在肽与MHC分子的结合中起重要作用，并预测了肽的某个位置上所必需的特定氨基酸残基。本文中测试的方法与参考文献中描述的许多方法具有高度互补性，并且具有良好的可预测性。这是一种快速、简便的检测高亲和力肽表位的方法。
It would be useful for vaccine development to develop a method of rapidly identifying peptide epitopes. In this paper, the empirical three-dimensional quantitative structure-affinity relationship (3D-QSAR) methods were used to study the relationship between the three dimensional structural parameters (the isotropic surface area,ISA, and the electronic charge index,ECI) of the HLA-A*0201 binding peptide and the HLA-A*0201/peptide binding affinities. A set of 102 peptides having affinity with the class I MHC HLA-A*0201 molecule was used as training set. A test set of 40 peptides was used to determine the predictive value of the models. The 3D-QSAR models yielded aq2= 0.5724 and a highr2pred= 0.6955. The standard regression coefficients indicated that the hydrophobic interactions played an important role in peptide-MHC molecule binding and predicted the specific amino acid residue essential at a certain position of the peptide. The approach tested in the current paper is highly complementary to many of the methods described in references and possesses good predictability. It is a rapid and convenient method to detect high affinity peptide epitopes.