艾里莫芬烷倍半萜抗白血病定量构效关系的量子化学研究

Quantum Chemistry Study on Structure-activity Relationship of Eremophilane Sesquiterpenes Against Leukemia

采用Gaussian03程序用密度泛函理论计算了15种艾里莫芬烷倍半萜的量子化学参数,研究了这类化合物抗白血病生物活性与量子化学参数间的关系,发现化合物的生物活性与LUMO和LUMO+1轨道的能量以及偶极有较好的线性关系,LUMO和LUMO+1轨道的能量越低,偶极越大,则生物活性越好。而这类化合物的LUMO轨道主要是由内酯环或呋喃环组成的π分子轨道,内酯环是化合物的生物活性区域。研究结果为此类化合物的结构修饰和开发研究提供了参考依据。

In order to study the relationship between chemical structure and anti-leukemia activities of eremophilane sesquiterpenes,the DFT method is undertaken and their quantum chemistry parameters are obtained.The results show that the activities of these compounds are strongly dependent on the Dipole/Dipole and their composition of Lowest Unoccupied Molecular Orbital,which are composed by π molecular orbital of lactone and furan ring.These will give clues for further molecular modification.