十七 4-alkylamino/arylamino-substituted methotrexate (MTX ) 衍生物 6a –； 14a 被设计并且综合。他们对可诱导的氮的氧化物 synthase (i NOS ) 的抑制活动在 vitro 被评估。药理学结果证明大多数准备混合物显示了有势力 i NOS 上的禁止的效果。
Ming Sheng FengPing GuoLi Xun JiangJing Bo ShiYu Ping CaoQi Zheng Yao
Inducible nitric oxide synthase（iNOS）, which can produce nitric oxide（NO） in the induction of cytokines and other factors, has an important impact onthe physiological functions of the body for the transmission of information. However,continuous generation of NOwill produce a lot of great damages to organisms. Therefore, iNOS inhibitors with good inhibitory activity and selectivity have beenimportant means of treating a variety of diseases. Based on the public-alignment of pteridine, 3D-QSAR（Three-Dimensional Quantitative Structure-Activity Relationship） models of pteridine analogues as iNOS inhibitors were established by the 3D-QSAR protocol of Discovery Studio 3.0. Pteridine molecules divided in different groups obtained four approximate models, indicating good stability of such models, in which A3 is preferable（q2 = 0.672, r2 = 0.996, rpred2 . = 0.888, q2 denotes the cross-validation coefficient, r2 denotes the non-cross-validation coefficient）. This study should be significant for the future structure design and modification of pteridine analogues as iNOS inhibitors.
