【摘要】 为了探究氟乐灵多克隆抗体PcAb-2C识别特异性与药物分子三维结构的定量关系，利用PcAb-2C的交叉反应数据，选取比较分子力场分析法（CoMFA）,比较分子相似指数法（CoMSIA）进行三维定量构效关系（3D-QSAR）研究，并建立相应的模型。结果表明：CoMFA模型的交叉验证系数(r²_cv)为0.497,非交叉验证系数(r²_ncv)为0.999;CoMSIA模型的交叉验证系数(r²_cv)为0.498,非交叉验证系数(r²_ncv)为0.979。CoMFA模型中立体场和静电场的贡献值分别为63.10%和36.90%,CoMSIA模型中疏水场、静电场和立体场的贡献值分别为54.90%、38.40%和6.70%。各力场的贡献比例表明基团的疏水作用对化合物影响较大，推测出抗原疏水性的增强特别是N,N-二丙基部位的疏水性增强，有利于诱导出亲和力更强的抗体，为设计氟乐灵半抗原提供了信息。更多还原

【Abstract】 To investigate the quantitative relationship between the recognition specificity of trifluralin polyclonal antibody PcAb-2C and three-dimensional structure of drug molecules, the cross-reactivity data of PcAb-2C were collected in this paper. The three-dimensional quantitative structure-activity relationship（3D-QSAR） was studied in this research by combining molecular force field analysis（CoMFA） and comparative molecular similarity index（CoMSIA）, and then a matching model was developed. The results showed that the cross-validation coefficient(r²_cv) of CoMFA model was 0.497 and non-cross-validation coefficient(r²_ncv)was 0.999. The cross-validation coefficient(r²_cv) was 0.498 and non-cross-validation coefficient(r²_ncv) was 0.979 for CoMSIA model. The contributions of steric and electrostatic fields in CoMFA model were 63.10% and 36.90%, respectively, and the contributions of hydrophobic, electrostatic and steric fields in CoMSIA model were 54.90%, 38.40% and 6.70%, respectively. The contribution ratio of each force field indicated that the hydrophobic effect of the moiety had a significant impact on the molecule. It was hypothesized that the enhanced hydrophobicity of the antigen, especially at the N,N-dipropyl site, facilitated the induction of antibodies with stronger affinity, providing information for the design of trifluralin hapten.更多还原