title: Solubilization of menthol by platycodin D in aqueous solution: an integrated study of classical experiments and dissipative particle dynamics simulation.
abstract: Menthol (M) and platycodin D (PD) are the main active ingredients in Mentha haplocalyx and Platycodon grandiflorum A. DC., respectively. They are commonly used in combination in traditional Chinese medicine. In this study, laboratory experiments and computer simulations were used to investigate the solubilization of M by PD, which was believed to be one of the main causes of the synergistic effect of M. haplocalyx and P. grandiflorum A. DC. Results showed that both the method by which M was added and the concentration of PD had significant effects on the solubilization efficiency of M, and these influences were closely associated with each other. Temperature, an important environmental condition, was also found to have a significant effect on the solubilization effect of PD. These findings not only clarify the molecular basis of the solubilization effect, including amount solubilized at the macroscale and the structures of the micelles, and the drug loading mechanisms and processing at the mesoscale. This work may provide some guidance for the further development of saponins and fundamental research in the drug delivery system.
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100029，China; Civil Aviation General Hospital, No. 1 of Chaowai Takai A, Beijing 100123, China.
authors.forename: Haiou
authors.initials: H
authors.lastname: Ding
authors.affiliation: School of Traditional Chinese Medicine, Capital Medical University, Beijing 100069, China.
authors.forename: Qianqian
authors.initials: Q
authors.lastname: Yin
authors.affiliation: School of Traditional Chinese Medicine, Capital Medical University, Beijing 100069, China.
authors.forename: Guang
authors.initials: G
authors.lastname: Wan
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100029，China.
authors.forename: Xingxing
authors.initials: X
authors.lastname: Dai
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100029，China; Key Laboratory of TCM-Information Engineer of State Administration, Beijing 100102, China. Electronic address: xyshi@126.com.
authors.forename: Xinyuan
authors.initials: X
authors.lastname: Shi
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100029，China; Key Laboratory of TCM-Information Engineer of State Administration, Beijing 100102, China. Electronic address: yjqiao@263.net.
authors.forename: Yanjiang
authors.initials: Y
authors.lastname: Qiao
mesh_terms: D003198:Computer Simulation; D016503:Drug Delivery Systems; D004357:Drug Synergism; D008516:Medicine, Chinese Traditional / Q000379:methods; D027541:Mentha / Q000737:chemistry*; D008610:Menthol / Q000737:chemistry* / Q000302:isolation & purification; D031238:Platycodon / Q000737:chemistry*; D012503:Saponins / Q000737:chemistry* / Q000302:isolation & purification; D012995:Solubility; D013696:Temperature; D014315:Triterpenes / Q000737:chemistry* / Q000302:isolation & purification
chemical_list: D012503:Saponins; D014315:Triterpenes; D008610:Menthol; C108953:platycodin D
keywords: Biosurfactants; Dissipative particle dynamics; Menthol; Menthol (PubChem CID: 16666); Platycodin D; Platycodin D (PubChem CID: 162859); Solubilization