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Int. J. Mol. Sci. 2014, 15(11), 20365-20381;

Interactions of Borneol with DPPC Phospholipid Membranes: A Molecular Dynamics Simulation Study

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, Beijing University of Chinese Medicine, No. 6 of Zhonghuan South Road, Wangjing, Chaoyang District, Beijing 100102, China
Civil Aviation General Hospital, No. 1 of Chaowai Takai A, Beijing 100123, China
These authors contributed equally to this work.
Authors to whom correspondence should be addressed.
Received: 15 August 2014 / Revised: 17 October 2014 / Accepted: 22 October 2014 / Published: 6 November 2014
(This article belongs to the Special Issue Bioactive Lipids and Lipidomics)
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Borneol, known as a “guide” drug in traditional Chinese medicine, is widely used as a natural penetration enhancer in modern clinical applications. Despite a large number of experimental studies on borneol’s penetration enhancing effect, the molecular basis of its action on bio-membranes is still unclear. We carried out a series of coarse-grained molecular dynamics simulations with the borneol concentration ranging from 3.31% to 54.59% (v/v, lipid-free basis) to study the interactions of borneol with aDPPC(1,2-dipalmitoylsn-glycero-3-phosphatidylcholine) bilayer membrane, and the temperature effects were also considered. At concentrations below 21.89%, borneol’s presence only caused DPPC bilayer thinning and an increase in fluidity; A rise in temperature could promote the diffusing progress of borneol. When the concentration was 21.89% or above, inverted micelle-like structures were formed within the bilayer interior, which led to increased bilayer thickness, and an optimum temperature was found for the interaction of borneol with the DPPC bilayer membrane. These findings revealed that the choice of optimal concentration and temperature is critical for a given application in which borneol is used as a penetration enhancer. Our results not only clarify some molecular basis for borneol’s penetration enhancing effects, but also provide some guidance for the development and applications of new preparations containing borneol. View Full-Text
Keywords: borneol; traditional Chinese medicine (TCM); DPPC (1,2-dipalmitoylsn-glycero-3-phosphatidylcholine); molecular dynamics simulation; Martini borneol; traditional Chinese medicine (TCM); DPPC (1,2-dipalmitoylsn-glycero-3-phosphatidylcholine); molecular dynamics simulation; Martini

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Yin, Q.; Shi, X.; Ding, H.; Dai, X.; Wan, G.; Qiao, Y. Interactions of Borneol with DPPC Phospholipid Membranes: A Molecular Dynamics Simulation Study. Int. J. Mol. Sci. 2014, 15, 20365-20381.

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