摘要
用Gaussion94程序的DFT/B3LYP方法,对抗癌活性类药物2,4 二氨基 5 甲基 6 (取代苯胺基)甲基吡啶[2,3 d]并嘧啶类化合物进行了量子化学计算.研究发现此类化合物结构与生物活性有直接关系,分子的HOMO轨道能级与分子活性有线性关系,说明此类化合物在发挥生物活性时以供电子为主.
In order to study the relationship between chemical structure and antitumor activities of 2,4-diamino-5-methyl-6-(substituted anilino)methyl-pyridopyrimidine,the ab initio B3LYP calculation was undertaken and their electronic structure was obtained.Their structure-activity relationship and the interaction with receptors were discussed.The results showed that the activities of these compounds were strongly dependent on energy and their composition the highest occupied molecular orbital.The pyridine and carbonyl group were active site in these compounds.When these compounds reacted with the receptors,they would offer electronics.
出处
《河北师范大学学报（自然科学版）》
CAS
北大核心
2005年第2期161-163,共3页
Journal of Hebei Normal University：Natural Science
基金
河北省自然科学基金资助项目(B2004000147)
