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Prediction of the solubility of cucurbitacin drugs in self-associating poly(ethylene oxide)-b-poly(α-benzyl carboxylate ɛ-caprolactone) block copolymer with different tacticities using molecular dynamics simulation

Paper ID Volume ID Publish Year Pages File Format Full-Text
8636 600 2010 13 PDF Available
Title
Prediction of the solubility of cucurbitacin drugs in self-associating poly(ethylene oxide)-b-poly(α-benzyl carboxylate ɛ-caprolactone) block copolymer with different tacticities using molecular dynamics simulation
Abstract

Molecular dynamics (MD) simulation was used to investigate the solubility of two hydrophobic drugs Cucurbitacin B (CuB) and Cucurbitacin I (CuI) in poly(ethylene oxide)-b-poly(α-benzyl carboxylate ɛ-caprolactone) (PEO-b-PBCL) block copolymers with different tacticities. In particular, di-block copolymer with three different tacticities viz. PEO-b-iPBCL, PEO-b-sPBCL, and PEO-b-aPBCL were used. The solubility was quantified by calculating the corresponding Flory–Huggins interaction parameters (χ) using random binary mixture models with 10 wt% of drug. The tacticity of the di-block copolymer was found to influence significantly the solubility of two drugs in it. In particular, based on MD simulation results, only PEO-b-sPBCL exhibited solubility while the other two did not. Given the fact that the drugs were shown to be soluble in PEO-b-PBCL experimentally, it is predicted that the tacticity of the di-block copolymer synthesized in experiment is syndiotactic. This predication matches well with the dominant ring opening polymerization of cyclic lactones to syndiotactic polymers by stannous octoate as catalyst used to prepare PEO-b-PBCL block copolymers in our previous experiments. The simulation results showed that the solubility of the drugs in PEO-b-sPBCL is attributed to the favorable intra-molecular interaction of the di-block copolymer and favorable intermolecular interaction between the di-block copolymer and the drugs. Radial distribution function analysis provides useful insights into the nature and type of the intermolecular interactions.

Keywords
Molecular dynamics simulation; Hydrophobic drugs; Di-block copolymer; Tacticity; Solubility; Interaction parameter
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Prediction of the solubility of cucurbitacin drugs in self-associating poly(ethylene oxide)-b-poly(α-benzyl carboxylate ɛ-caprolactone) block copolymer with different tacticities using molecular dynamics simulation
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Publisher
Database: Elsevier - ScienceDirect
Journal: Biomaterials - Volume 31, Issue 2, January 2010, Pages 345–357
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us