Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

作者：Karjiban Roghayeh Abedi^*; Basri Mahiran; Rahman Mohd Basyaruddin Abdul; Salleh Abu Bakar

来源：International Journal of Molecular Sciences, 2012, 13(8): 9572-9583.

DOI：10.3390/ijms13089572

• palmitate ester
• Tween80
• diclofenac acid
• self-assembly
• molecular dynamics simulation

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.

• 出版日期2012-8