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苯丁酸氮芥是一种良好的抗癌药物,但其在水溶液中溶解度低和易水解的特点,使得它的疗效和发展受到限制,瓜环可以包合小分子物质并改善小分子的理化性质,本实验采用分子模拟的方法对瓜环和苯丁酸氮芥包合物的稳定性进行了研究。首先利用分子力学的方法,确定苯丁酸氮芥与七、八元瓜环包合物的最稳定优势构型,在此基础上模拟一定时间内包合物的动态结构,统计苯丁酸氮芥包合前后结构的变化,计算结果表明:由于范德华力和氢键的作用,苯丁酸氮芥和瓜环包合后势能明显下降,证明了七、八元瓜环包合苯丁酸氮芥的包合物动力学上可以稳定的存在。
Chlorambucil is a good anticancer drug, but its low solubility in aqueous solution and easy hydrolysis, making its efficacy and development is limited, melon ring can include small molecules and improve the physical and chemical properties of small molecules Nature, this experiment using molecular simulation method of melon ring and chlorambucil inclusion complex stability. Firstly, the most stable conformational configuration of chlorambucil and seven- and eight-membered melon ring clathrates was determined by the method of molecular mechanics. On the basis of this, the dynamic structure of the inclusion complex in a certain period of time was calculated and the statistics of chlorambucil The results show that the potential energy of chlorambucil and melon ring decreased obviously after van der Waals forces and hydrogen bonding. It was proved that the seven and eight melon rings combined with chlorambucil The inclusion complex kinetics can be stable existence.