Interaction of Curcumin with PEO–PPO–PEO Block Copolymers: A Molecular Dynamics Study

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.

Curcumin incorporated PVA‐borax dual delivery hydrogels as potential wound dressing materials—Correlation between viscoelastic properties and curcumin release rate

“…However, the bioavailability and clinical applications of curcumin are restricted due to its hydrophobic characteristics and poor solubility in water (2.99 mol/L) . To overcome this limitation, curcumin can be incorporated into various micellar systems, usually made from various synthetic surfactants, block copolymers, or casein . Moreover, dual drug delivery system can be prepared by incorporating the curcumin loaded micelles inside a hydrogel matrix in order to enhance drug solubility, control drug release profile, retaining drug bioactivity, and reducing side effects result in improving quality of treatment …”

Multiscale Modeling of Drug–Polymer Nanoparticle Assembly Identifies Parameters Influencing Drug Encapsulation Efficiency

“…However, until recently, the computational expense of applying such techniques to the study of drug− polymer interactions has limited its application. 13,14 Samanta et al have analyzed the interactions of a single drug molecule with a few polymer chains, 15 and Ahmad et al have simulated 20 drug molecules with 8 polymer chains in a single solvent. 16 Other papers have taken a mesoscale approach to modeling the polymers using dissipative particle dynamics.…”

Curcumin and Osteosarcoma: Can Invertible Polymeric Micelles Help?

“…F68/P123 mixed micelles showed a size of about 70 nm with a loading capacity of 7 wt % More than 85% of the curcumin was loaded into the micelles, which demonstrated the sustained release profile by releasing about a half of the loaded curcumin amount within three days of the experiment. Experiments on the molecular dynamics of curcumin interactions with Pluronics copolymers were carried out by Samantha et al [116]. This study confirms that molecules of curcumin interact predominantly with the more hydrophobic poly(propylene oxide) fragments in Pluronics, while the more hydrophilic PEG sequences serve as a micellar outer part, so that curcumin becomes solvated in an aqueous environment.…”