紫草素与胸腺嘧啶相互作用的理论研究

Theoretical study on the interaction between shikonin and thymine

目的:对紫草素与胸腺嘧啶形成的复合物进行了结构优化,比较它们的稳定性和活性,为实验设计合成活性更高的紫草素类抗癌药物指明方向。方法:采用密度泛函理论的M06方法在6-311++G**基组水平下对研究对象进行计算,同时我们还应用了分子中的原子(AIM)理论和自然键轨道(NBO)理论对得到的这些稳定复合物中的氢键的性质和特征进行了分析。结果:得到了14个稳定的紫草素-胸腺嘧啶复合物.发现复合物2的结构是最稳定的。结论:计算结果与临床试验结果一致,该方法用于指导该类化合物的设计合成是可行的。

Objective： To structurally optimize the shikonin-thymine complexes and compare their stability and activity in order to guide the design of synthesizing more potent anti-cancer derivatives of shikonin. Methods： Density function M06 method was used to optimize the configuration of shikonin-thymine complex at 6-311＋＋G＊＊ basis. Meanwhile theories of atoms in molecules（AIM） and natural bond orbital（NBO） were utilized to investigate the nature and characteristics of hydrogen bonds involved in all the stable complexes. Results： Fourteen stabilized complexes were obtained and complex 2 is the most stable. Conclusion： The calculatde result is in accordance with that of clinical test, indicating the feasibility of this research method to guide the designing of this kind of chemical compounds.