School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, 102488, China.
Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine, Beijing Municipal Science & Technology Commission, Beijing, 100029, China.
J Mol Model. 2021 Mar 21;27(4):111. doi: 10.1007/s00894-021-04722-3.
In this study, liposome and transfersome were successfully constructed using molecular dynamics simulation. Three drugs with different polarity, including 5-fluorouracil, ligustrazine, and osthole, were selected as model drugs to study the distribution of drugs in lipid vesicles by calculating the radial distribution function and the potential of mean force. The solubility parameters between drugs and different regions in lipid vesicles were calculated to characterize the compatibility of drugs in different regions in lipid vesicles, which provided the basis for the conclusion of this paper. It showed that the radial distribution function and the potential of mean force were consistent in the characterization of drug distribution in vesicles, and the drug distribution in vesicles was closely related to the compatibility between drugs and vesicles. Therefore, the radial distribution function and the potential of mean force can be used to characterize the distribution of drugs in vesicles, and molecular simulation technology has a great potential in studying the characteristics of vesicles. Graphical abstract.
在这项研究中，使用分子动力学模拟成功构建了脂质体和转体。选择三种具有不同极性的药物，包括 5-氟尿嘧啶、川芎嗪和蛇床子素，作为模型药物，通过计算径向分布函数和平均势来研究药物在脂质体中的分布。计算了药物与脂质体不同区域之间的溶解度参数，以表征药物在脂质体不同区域的相容性，为本文的结论提供了依据。结果表明，径向分布函数和平均势在表征药物在囊泡中的分布时是一致的，药物在囊泡中的分布与药物与囊泡之间的相容性密切相关。因此，径向分布函数和平均势可用于表征药物在囊泡中的分布，分子模拟技术在研究囊泡特性方面具有很大的潜力。图表摘要。
