摘要
The quantitative structure-activity relationship(QSAR) of 2-alkyl-4-(biphenylylmethoxy) pyridine derivatives was studied.Three different alignment methods were used to get the models of the comparative molecular field analysis(CoMFA),the comparative molecular similarity indices analysis(CoMSIA),and the hologram quantitative structure?activity relationship(HQSAR).The statistical results from the established models show believable predictivity based on the cross-validated value(q2>0.5) and the non-validated value(r2>0.9),The analysis on contour maps of CoMFA and CoMSIA models suggests that hydrophobic and hydrogen-bond acceptor fields are important factors that affect the AT1 antagonistic activity of 2-alkyl-4-(biphenylylmethoxy) pyridine derivatives besides the steric and electrostatic fields,The structural modification information from different atom contributions in the HQSAR model is in agreement with that in the 3D-QSAR models.
The quantitative structure-activity relationship （QSAR） of 2-alkyl-4-（biphenylylmethoxy） pyridine derivatives was studied. Three different alignment methods were used to get the models of the comparative molecular field analysis （CoMFA）, the comparative molecular similarity indices analysis （CoMSIA）, and the hologram quantitative structure-activity relationship （HQSAR） The statistical results from the established models show believable predictivity based on the cross-validated value （q2〉0.5） and the non-validated value （r2〉0.9）. The analysis on contour maps of CoMFA and CoMSIA models suggests that hydrophobic and hydrogen-bond acceptor fields are important factors that affect the AT1 antagonistic activity of 2-alkyl-4-（biphenylylmethoxy） pyridine derivatives besides the steric and electrostatic fields. The structural modification information from different atom contributions in the HQSAR model is in agreement with that in the 3D-QSAR models.
基金
Project(20876180) supported by the National Natural Science Foundation of China
