School of Engineering and Science, Jacobs University Bremen, Campus Ring 1, 28759, Bremen, Germany.
J Phys Chem B. 2013 Mar 21;117(11):3250-7. doi: 10.1021/jp309476u. Epub 2013 Mar 11.
Curcumin, a naturally occurring drug molecule, has been extensively investigated for its various potential usages in medicine. Its water insolubility and high metabolism rate require the use of drug delivery systems to make it effective in the human body. Among various types of nanocarriers, block copolymer based ones are the most effective. These polymers are broadly used as drug-delivery systems, but the nature of this process is poorly understood. In this paper, we propose a molecular dynamics simulation study of the interaction of Curcumin with block copolymer based on polyethylene oxide (PEO) and polypropylene oxide (PPO). The study has been conducted considering the smallest PEO and PPO oligomers and multiple chains of the block copolymer Pluronic P85. Our study shows that the more hydrophobic 1,2-dimethoxypropane (DMP) molecules and PPO block preferentially coat the Curcumin molecule. In the case of the Pluronic P85, simulation shows formation of a drug-polymer aggregate within 50 ns. This process leaves exposed the PEO part of the polymers, resulting in better solvation and stability of the drug in water.
姜黄素是一种天然存在的药物分子，因其在医学上的各种潜在用途而被广泛研究。其水溶性差和高代谢率需要使用药物传递系统使其在人体中有效。在各种类型的纳米载体中，基于嵌段共聚物的纳米载体最为有效。这些聚合物被广泛用作药物传递系统，但人们对这一过程的性质了解甚少。在本文中，我们提出了一种基于聚环氧乙烷（PEO）和聚环氧丙烷（PPO）的嵌段共聚物与姜黄素相互作用的分子动力学模拟研究。研究考虑了最小的 PEO 和 PPO 低聚物以及多个 Pluronic P85 嵌段共聚物链。我们的研究表明，疏水性更强的 1,2-二甲氧基丙烷（DMP）分子和 PPO 嵌段优先包裹姜黄素分子。在 Pluronic P85 的情况下，模拟显示在 50 ns 内形成了药物-聚合物聚集体。这一过程使聚合物的 PEO 部分暴露出来，从而使药物在水中更好地溶解和稳定。
