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Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation

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Abstract

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.

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Data availability

The datasets used or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

First of all, I would like to express my sincere gratitude to all those who have lent me hands in the course of writing this paper. Secondly, I would like to take this opportunity to show my thanks to my supervisor, Ms. Shi, who has given me so much useful advice on my writing and has tried her best to improve my paper. And I would like to express my gratitude to Ms. Dai who offered me references and information on time. Last but not the least, I would like to thank those leaders, teachers, and working staff at Beijing University of Chinese Medicine. Without their help, it would be much harder for me to finish my study and this paper.

Code availability

The experiment was carried out on the basis of Gromacs 4.6.3, Packmol 18.013, Visual Molecular Dynamics 1.9.2, and Materials Studio 7.0.

Funding

This work was funded by the Young Teachers Program of Beijing University of Chinese Medicine (Grant 2019-JYB-JS-016) and the Natural Science Foundation of Beijing, China (Grant No.7162122). All simulations were performed at the National Supercomputer Center in Guangzhou.

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Author notes

  1. Xiaowen Wu and Xingxing Dai contributed equally to this work.

Authors and Affiliations

  1. School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, 102488, China

    Xiaowen Wu, Xingxing Dai, Yuyao Liao, Mengke Sheng & Xinyuan Shi

  2. Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine, Beijing Municipal Science & Technology Commission, Beijing, 100029, China

    Xingxing Dai & Xinyuan Shi

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Contributions

We declare that this work was done by the authors named in this article, and all liabilities pertaining to claims relating to the content of this article will be borne by the authors. In addition, a declaration of the role of each author mentioned as follows: Dr. Xinyuan Shi and Mrs. Xingxing Dai contributed to the conception of the study; Mrs. Xiaowen Wu performed the experiment and acquired the data; Mrs. Yuyao Liao participated in the analysis of the results; Mrs. Mengke Sheng contributed significantly to the validation of data and visualization of results; Mrs. Xiaowen Wu aided in drafting and revising the manuscript; Dr. Xinyuan Shi and Mrs. Xingxing Dai helped perform the analysis with constructive discussions. All authors read and approved the final manuscript.

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Correspondence to Xinyuan Shi.

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Using two commonly used vesicles and three representative drugs as models, the simulated force field was fully validated.

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This study provides a new evaluation method for the drug loading location in the vesicle and explains the related mechanism.

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The authors declare no competing interests.

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Wu, X., Dai, X., Liao, Y. et al. Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation. J Mol Model 27, 111 (2021). https://doi.org/10.1007/s00894-021-04722-3

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