CAJ | 학술논문

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α-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。
분정산담개시일충우량적항종류약물，가이치료다충종류질병，단기수용성교차、역수해，사득타적료효화응용수도일정적한제。배호정구유특수적공혈결구，가이포합유궤소분자병개선타문적이화성질。본실험채용분자모의방법대분정산담개(객체)적α-배호정(주체)포합물적동태은정성진행료연구。수선，통과분자역학방법학정료주객체포합물적최은정우세구상；연후，진일보통과분자모의연구상온하적주객체포합물적동태결구，병통계분석분정산담개포합전후적결구변화。분석결과표명，주객체포합물형성후세능명현하강，설명2충분정산담개적α-배호정포합물가이은정적존재，단Ⅱ-type포합구상경은정，시우세포합구상。
Chlorambucil is a good anticancer 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-cyclodextrin can include small molecules and improve their physical and chemical properties. The experiment studied on the stability of inclusion complexes of chlorambucil andα-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.