Interaction of curcumin with PEO–PPO–PEO block copolymers: a molecular dynamics study

Samanta, Susruta and Roccatano, Danilo (2013) Interaction of curcumin with PEO–PPO–PEO block copolymers: a molecular dynamics study. The Journal of Physical Chemistry B, 117 (11). pp. 3250-3257. ISSN 1520-6106

Full content URL: http://dx.doi.org/10.1021/jp309476u

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Interaction of curcumin with PEO–PPO–PEO block copolymers: a molecular dynamics study

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Abstract

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.

Keywords:curcumin, Block copolymers, Nanocarriers, Polyethylene oxide, Polypropylene oxide
Subjects:F Physical Sciences > F170 Physical Chemistry
Divisions:College of Science > School of Mathematics and Physics
ID Code:19382
Deposited On:27 Oct 2015 15:50

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