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环糊精主客体包合物在药剂学方面具有众多的应用,药物分子形成环糊精包合物后具有缓释、控释、提高疗效和降低毒副作用等功能。为了消除普通依达拉奉药物的不良反应,本文用分子动力学模拟和量子化学计算2种方法模拟了依达拉奉的β-环糊精包合物的动态稳定性,并分析了该包合物的相对稳定结构。通过对分子模拟结果的分析,揭示了依达拉奉的2种β-环糊精包合物的相对稳定性,得出了依达拉奉的β-环糊精包合物的最稳定结构为:依达拉奉分子的杂环位于β-环糊精的窄口处。根据量子化学计算对单体和包合物的化学热力学分析,进一步得出了包合物的稳定能和优势稳定结构,并对分子动力学模拟的结果进行了验证。
Cyclodextrin host-guest inclusion has many applications in the pharmacy, the formation of cyclodextrin drug molecules with sustained-release, controlled release, to improve efficacy and reduce toxic and side effects and other functions. In order to eliminate the adverse reactions of general edaravone drugs, the dynamic stability of edaravone β-cyclodextrin inclusion complex was simulated by two methods of molecular dynamics simulation and quantum chemical calculation, and the package The relatively stable structure of the compound. By analyzing the molecular simulation results, the relative stability of two β-cyclodextrin inclusion complexes of edaravone was revealed, and the most stable structure of edaravone β-cyclodextrin inclusion complex was obtained The edaravone molecule’s heterocyclic ring is located at the narrow opening of β-cyclodextrin. According to the chemical thermodynamics analysis of the monomer and the inclusion compound by quantum chemical calculation, the stable energy and the dominant stable structure of the inclusion compound are further obtained, and the results of the molecular dynamics simulation are verified.