芳甲酰基脲生物活性的量子化学研究  

Quantum Chemical Research on Biological Activities of Aroyl Ureas

作　　者：赵新筠[1] 王子云[2] 汪焱钢[1] 陈传兵[1] 宋新建[1] 

机构地区：[1]华中师范大学化学学院 [2]周口师范学院化学系,周口466000

出　　处：《有机化学》2005年第4期454-457,共4页Chinese Journal of Organic Chemistry

基　　金：国家自然科学基金(No.20072009)资助项目.

摘　　要：采用密度泛函(DFT)的方法对12个芳甲酰基脲类化合物进行了量子化学计算,随后讨论了影响化合物生物活性的可能因素.结果表明,芳环3,4,5号碳原子对HOMO轨道的贡献和芳环上3,4,5号碳原子的所带的电荷之和芳环与杂环间的二面角对化合物的活性影响最为重要.Twelve aroyl urea compounds have been studied using density functional theory method. Possible factors that may account for the biological activities of these compounds were investigated. Calculation results reveal that the dihedrals formed by the aromatic ring and heterocyclic plane, contributions of carbon atoms labeled as 3, 4 and 5 in the aromatic ring to HOMO orbital, and the sum of net atomic charges born by these atoms may be significant to the biological activities of these compounds.

关 键 词：生物活性 量子化学研究 酰基脲 量子化学计算 化合物 芳甲酰基 密度泛函 HOMO 活性影响 碳原子 芳环 二面角 杂环 电荷 

分 类 号：O621.13[理学—有机化学]