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目的建立EBV抗原表位的三维定量构效关系模型,为表位的设计与改造提供理论基础。方法从表位数据库中收集67条EBV表位抗原,采用比较分子场分析(Co MFA)和比较分子相似性指数分析(Co MSIA)方法研究EBV抗原表位平衡解离常数(KD)和半数抑制浓度(IC50)的三维定量构效关系(3D-QSAR),并建立了相应的3D-QSAR模型。结果使用Co MFA与Co MSIA方法针对KD和IC50所建立的3D-QSAR模型均有良好的预测能力,定量预测模型的复相关系数:KD(Co MFA:Q2=0.731,R2=0.996;Co MSIA:Q2=0.723,R2=0.979),IC50(Co MFA:Q2=0.463,R2=0.992;Co MSIA:Q2=0.485,R2=0.998)。结论 3D-QSAR建模方法具有较强的稳定性和较好的预测能力,而且能够通过等值面图为EBV表位的设计提供可视化信息,为进一步的抗肿瘤多肽疫苗开发提供指导。
Objective To establish a three-dimensional quantitative structure-activity relationship model of EBV epitopes and provide theoretical basis for the design and modification of epitopes. Methods A total of 67 EBV epitope antigens were collected from the epitope database and the equilibrium dissociation constants (KDs) and half-numbers of EBV epitopes were studied by comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (Co MSIA) Dimensional (3D-QSAR) of IC50, and established the corresponding 3D-QSAR model. Results The Co-MFA and Co MSIA methods were able to predict the 3D-QSAR model of both KD and IC50. The complex correlation coefficients of the model were as follows: KD (Co MFA: Q2 = 0.731, R2 = 0.996; Q2 = 0.723, R2 = 0.979), IC50 (Co MFA: Q2 = 0.463, R2 = 0.992; Co MSIA: Q2 = 0.485, R2 = 0.998). Conclusion The 3D-QSAR modeling method has strong stability and good predictive ability, and can provide visual information for the design of EBV epitope through isosurface mapping, which can provide guidance for the further development of anti-tumor peptide vaccine.