3种铂类化合物抗癌活性的量子化学计算研究

Quantum chemical calculation on the anticancer activity of three kinds of platinum compounds

本文采用量子化学从头计算方法,使用Gaussian98软件,在LanL2DZ基组水平上对3个抗癌铂类化合物进行了几何构型全优化,确定最松弛的稳定结构,然后在最稳定结构基础上进行单点计算,根据计算结果,从前线轨道能级、Mulliken布居等角度分析了抗癌铂类化合物的电子结构和成键特性,从理论上探讨预测铂类化合物的电子结构与抗癌活性的关系。

The report was optimized the geometry of three platinum-containing anticancer drugs in the LanL2DZ basis set level and maked sure the most stablest relaxation of structure using Quantum chemistry from the calculation method with the software of Gaussian 98, then carried on the calculation of single-point which based on the most stablest relaxing of structure. According to the computed result, we have analysed the electronic structure and bond characteristics of the platinum-containing anticancer drugs, in terms of frontier molecular orbital energies and Mulliken population and so on. The research predicted the relationship between electronic structure of platinum compounds and anti-cancer activity.