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Int. J. Mol. Sci. 2017, 18(1), 195;

Influence of Temperature on Transdermal Penetration Enhancing Mechanism of Borneol: A Multi-Scale Study

1,3,* and 1,3,*
Beijing University of Chinese Medicine, No.11 of North 3rd Ring East Road, Chaoyang District, Beijing 100029, China
School of Traditional Chinese Medicine, Capital Medical University, No. 10 of Xitoutiao Outside Youanmen, Fengtai District, Beijing 100069, China
Key Laboratory of TCM-information Engineer of State Administration of TCM, No. 11 of North 3rd Ring East Road, Chaoyang District, Beijing 100029, China
These authors contributed equally to this work.
Authors to whom correspondence should be addressed.
Academic Editor: Samuel De Visser
Received: 8 November 2016 / Revised: 26 December 2016 / Accepted: 7 January 2017 / Published: 19 January 2017
(This article belongs to the Special Issue Computational Modelling of Enzymatic Reaction Mechanisms)
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The influence of temperature on the transdermal permeation enhancing mechanism of borneol (BO) was investigated using a multi-scale method, containing a coarse-grained molecular dynamic (CG-MD) simulation, an in vitro permeation experiment, and a transmission electron microscope (TEM) study. The results showed that BO has the potential to be used as a transdermal penetration enhancer to help osthole (OST) penetrate into the bilayer. With the increasing temperature, the stratum corneum (SC) becomes more flexible, proving to be synergistic with the permeation enhancement of BO, and the lag time (TLag) of BO and OST are shortened. However, when the temperature increased too much, with the effect of BO, the structure of SC was destroyed; for example, a water pore was formed and the micelle reversed. Though there were a number of drugs coming into the SC, the normal bilayer structure was absent. In addition, through comparing the simulation, in vitro experiment, and TEM study, we concluded that the computer simulation provided some visually detailed information, and the method plays an important role in related studies of permeation. View Full-Text
Keywords: multi-scale; coarse-grained; temperature; borneol; penetration enhancement multi-scale; coarse-grained; temperature; borneol; penetration enhancement

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Yin, Q.; Wang, R.; Yang, S.; Wu, Z.; Guo, S.; Dai, X.; Qiao, Y.; Shi, X. Influence of Temperature on Transdermal Penetration Enhancing Mechanism of Borneol: A Multi-Scale Study. Int. J. Mol. Sci. 2017, 18, 195.

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