Molecular dynamics simulation of palmitate ester self-assembly with diclofenac

Int J Mol Sci. 2012;13(8):9572-9583. doi: 10.3390/ijms13089572. Epub 2012 Jul 31.

Abstract

Palm oil-based esters (POEs) are unsaturated and non-ionic esters with a great potential to act as chemical penetration enhancers and drug carriers for transdermal drug nano-delivery. A ratio of palmitate ester and nonionic Tween80 with and without diclofenac acid was chosen from an experimentally determined phase diagram. Molecular dynamics simulations were performed for selected compositions over a period of 15 ns. Both micelles showed a prolate-like shape, while adding the drug produced a more compact micellar structure. Our results proposed that the drug could behave as a co-surfactant in our simulated model.

Keywords: Tween80; diclofenac acid; molecular dynamics simulation; palmitate ester; self-assembly.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Diclofenac / chemistry*
  • Drug Carriers
  • Esters / chemistry*
  • Micelles*
  • Molecular Dynamics Simulation*
  • Molecular Structure
  • Palmitates / chemistry*
  • Polysorbates / chemistry
  • Surface Properties
  • Surface-Active Agents / chemistry*

Substances

  • Drug Carriers
  • Esters
  • Micelles
  • Palmitates
  • Polysorbates
  • Surface-Active Agents
  • Diclofenac