期刊
ARABIAN JOURNAL OF CHEMISTRY
卷 12, 期 8, 页码 2372-2383出版社
ELSEVIER
DOI: 10.1016/j.arabjc.2015.03.003
关键词
Palm kernel oil-based esters; Dipalmitoylphosphatidylch-oline; Self-assembly; Doughnut-like toroidal; Molecular dynamics simulation
资金
- University Putra Malaysia [RUGS 9342300]
The self-assembled structure of palm kernel oil-based esters (PKOEs) nano-emulsions has shown a great potential used for parenteral drug delivery applications. Here, all-atom level molecular dynamics (MD) was applied to investigate the aggregation process of PKOEs nano-emulsion system. The system consisted of palm kernel oil-based esters (PKOEs) and dipalmitoylphosphatidylcholine (DPPC) in water. The ratio of all constituents was taken from the homogenous region of a ternary phase diagram determined experimentally. The molecules started to aggregate very rapidly from random configurations. A doughnut-like toroidal assembled structure formed at 50 ns with PKOEs surrounded by DPPC molecules. The structural and dynamical properties of the self-assembled doughnut-like toroidal aggregate were analyzed using the principle moment of inertia, eccentricity and radius of gyration. The aggregation structures were compact with the average radius of gyration of 4.10 (+/- 0.02) nm over the last 5 ns. Additionally, both hydrophobic and hydrophilic interactions were involved in aggregation process with a total solvent accessible surface area of 551.72 (+/- 5.88) nm(2). (C) 2015 The Authors. Published by Elsevier B.V.
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