靛玉红及其异构体构效关系的密度泛函理论研究

采用密度泛函理论(DFT)方法计算了靛玉红及其异构体分子的几何构型、电子结构以及前线分子轨道等,研究了结构与抗癌活性之间的关系,探讨了其构效关系上的差异.结果表明,分子是否具有平面构型和广泛共轭体系、3′位C原子的净电荷、分子偶极矩等参数的差异是影响各异构体药效的主要因素.提高3′位C原子的负电荷和增大分子偶极矩将有助于提高化合物的抗癌活性.

DFT Study on Structure-Activity Relationship for Indirubin and Its Isomer

The geometrical structure,electronic structureand frontier molecular orbitalof indirubin and its isomer were calculated by using the DFT method. The relationship between the structure and the anticanceractivity was investigated. The differenceof structureactivity relationship was discussed. Results show that the molecules whether or not have a plane configuration and conjugated system, the net charge at position 3′ and molecular dipole moment are the main factors to affect activity. Improving the negative charge at position 3′and molecular dipole moment can increase the anticancer activity.