姜黄素
化学
范德瓦尔斯力
分子
纳米载体
分子动力学
胶束
分子间力
氢键
药物输送
纳米技术
计算化学
疏水效应
生物物理学
化学物理
组合化学
有机化学
材料科学
水溶液
生物化学
生物
作者
Qijiang Shu,Jing Bi,Jingjing Lü
出处
期刊:Journal of physics
[IOP Publishing]
日期:2024-06-01
卷期号:2783 (1): 012064-012064
标识
DOI:10.1088/1742-6596/2783/1/012064
摘要
Abstract Curcumin has rich and diverse medicinal effects. Incorporating curcumin into suitable nanocarriers can inhibit its unfavorable biological characteristics and improve its utilization rate. In this work, we combine quantum chemistry and molecular simulation techniques to investigate the mechanism of action of dodecylphosphocholine (DPC) molecules encapsulating curcumin. The results show that van der Waals forces act as the main actuating force to load the drug. Hydrogen bonding and electrostatic forces also contribute to the clustering of DPC molecules. A typical spacing at which intermolecular interactions occur is mainly around 0.52 nm. All quantitative data and visualization images of the system conformation together show that the DPC molecules self-assemble to form multiple micelles and present a good morphology for loading curcumin. This demonstrates the potential of DPC to act as a novel vehicle for delivering curcumin.
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