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目的建立定量构效关系(Quantitative structure-activity relationship,QSAR)模型,对芪参益气滴丸抗细胞间黏附因子(ICAM-1),血管细胞黏附因子(VCAM-1),E-选择素(E-Selectin)3种黏附因子的活性进行预测。方法采用经典的二位定量构效关系研究方法,用22个4-(Aryloxy)thieno pyridines类化合物进行计算模拟和统计分析,构建3种黏附因子的构效关系方程,并对芪参益气滴丸中的化学成分抗黏附因子的活性进行预测分析。结果得到3种黏附因子的构效关系方程,相关系数分别为0.774,0.988,0.808,用包含7个同类化合物的测试集进行检验,预测结果良好,并预测出芪参益气滴丸中的化学成分可能具有较好的抗黏附因子活性。结论建立的QSAR模型能较好地预测化合物的抗黏附因子的活性,可为芪参益气滴丸抗黏附因子作用机制研究提供计算假设。
Objective To establish a quantitative structure-activity relationship (QSAR) model and evaluate the effects of Qishen Yiqi drop on ICAM-1, VCAM-1, E- E-Selectin) three kinds of adhesion factor activity prediction. Methods A classical two-position QSAR method was used to calculate and analyze 22 compounds of 4- (Aryloxy) thieno pyridines and establish the structure-activity relationship equation of three kinds of adhesion factors. The chemical composition of the anti-adhesion factor activity in the pill was analyzed. Results The structure-activity relationship equations of three kinds of adhesion factors were obtained. The correlation coefficients were 0.774, 0.988 and 0.808, respectively. The test results were good with the test set containing seven similar compounds, and the chemical Components may have better anti-adhesion factor activity. Conclusion The established QSAR model can predict the activity of the anti-adherent factor of the compound well and provide a computational hypothesis for the study of the anti-adhesion factor mechanism of the Qishen Yiqi drop pill.