中文摘要：

苯丁酸氮芥是一种优良的抗肿瘤药物，可以治疗多种肿瘤疾病，但其水溶性较差、易水解，使得它的疗效和应用受到一定的限制。环糊精具有特殊的空穴结构，可以包合有机小分子并改善它们的理化性质。本实验采用分子模拟方法对苯丁酸氮芥（客体）的α-环糊精（主体）包合物的动态稳定性进行了研究。首先，通过分子力学方法确定了主客体包合物的最稳定优势构象：然后，进一步通过分子模拟研究常温下的主客体包合物的动态结构，并统计分析苯丁酸氮芥包合前后的结构变化。分析结果表明，主客体包合物形成后势能明显下降，说明2种苯丁酸氮芥的Ⅱ一环糊精包合物可以稳定的存在，但II-type包合构象更稳定，是优势包合构象。

英文摘要：

Chlorambucil is a good anticanccr drug, it can treat a variety of neoplastic disease, but its efficacy and usage is limited by its low solubility in aqueous solution and easily hydrolyzed characteristics .With a special cavity structure, α-cyclodcxtrin can include small molecules and improve their physical and chemical properties. The experiment studied on the stability of inclusion complexes of chlorambucil and α-cyclodextrin by using molecular simulation. First, the methods of molecular mechanics is used to determine the most stable conformation of the host-guest molecules and their inclusion complexes, then further study on the dynamic structure of host-guest inclusion complexes at room temperature, statistic the structure changes of chlorambucil before and after the simulation. The result shows the potential energy of the inclusion complex decreased obviously, the two inclusion complexes can stable existence, but the II -type conformation is more stable, it is the advantage inclusion conformation.