二氢叶酸还原酶抑制剂定量构效关系(QSAR)研究

STUDIES ON THE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP OF DIHYDROFOLATE REDUCATASE INHIBITORS

对 2 ,4-二氨基 - 5 -甲基 - 6- (取代苯胺基 )甲基吡啶 [2 ,3-d]并嘧啶类二氢叶酸还原酶抑制剂进行了定量构效关系的量子化学研究 ,证明了偶极矩 ,LUMO能级和HOMO

Abstact by the method of ab initio calculations of quantum chemistry, the quantitative structure-activity relationships (QSAR) of 2,4-Diamino-5-Methyl-6-(Substituted Anilino) Methyl-Pyrido [2,3-d] Pyrimidines were studied. The results show that the dipole moments and the quantum-chemical energy parameters have important influence on the activities of dihydrofolate Reductase (DHFR) inhibitors. A good correlation equation was got through multiple regression, and the primal structure was derived for this kind of inhibitors.