期刊
MOLECULES
卷 26, 期 22, 页码 -出版社
MDPI
DOI: 10.3390/molecules26226784
关键词
inclusion complexes; beta-cyclodextrin; 2-O-monohydroxypropyl-beta-cyclodextrin; dimethyl-beta-cyclodextrin; plumbagin; molecular dynamics simulations
资金
- Thammasat University Research Fund under the TU Research Scholar
- TUFT [068/2563]
Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. HPBCD is identified as the best encapsulation agent for plumbagin, forming a stable host-guest complex with promising longer storage life and slow-release potential.
Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. In this work, the dynamic and molecular interactions between plumbagin molecule with beta-cyclodextrin (BCD) and its two derivatives, which are dimethyl-beta-cyclodextrin (MBCD), and 2-O-monohydroxypropyl-beta-cyclodextrin (HPBCD) were investigated. Molecular dynamics simulations (MD) with GLYCAM-06 and AMBER force fields were used to simulate the inclusion complex systems under storage temperature (4 & DEG;C) in an aqueous solution. The simulation results suggested that HPBCD is the best encapsulation agent to produce stable host-guest binding with plumbagin. Moreover, the observation of the plumbagin dynamic inside the binding cavity revealed that it tends to orient the methyl group toward the wider rim of HPBCD. Therefore, HPBCD is a decent candidate for the preservation of plumbagin with a promising longer storage life and presents the opportunity to facilitate the slow-release mechanism.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据