Molecular dynamics simulation of palmitate ester self-assembly with diclofenac

Area of Science:

• Physical Chemistry
• Materials Science
• Nanotechnology

Background:

• Palm oil-based esters (POEs) are non-ionic, unsaturated esters with significant potential for transdermal drug delivery.
• POEs can function as chemical penetration enhancers and drug carriers in nano-delivery systems.
• Understanding the behavior of POEs with drugs at a molecular level is crucial for optimizing transdermal formulations.

Purpose of the Study:

• To investigate the structural behavior of palm oil-based ester and Tween80 mixtures with and without diclofenac acid.
• To explore the potential of these mixtures as drug carriers for transdermal nano-delivery using molecular dynamics simulations.
• To determine the role of diclofenac acid within the micellar structures formed by POEs and Tween80.

Main Methods:

• Selection of specific ester and nonionic surfactant (Tween80) ratios based on an experimentally determined phase diagram.
• Performance of 15 ns molecular dynamics simulations for chosen compositions.
• Analysis of micellar shape and structural changes upon drug incorporation.

Main Results:

• Simulations showed that both palm oil-based ester and Tween80 micelles exhibited a prolate-like shape.
• The addition of diclofenac acid led to a more compact micellar structure.
• The observed structural changes suggest that diclofenac acid may act as a co-surfactant in this system.

Conclusions:

• Palm oil-based esters and Tween80 form prolate-like micelles suitable for drug encapsulation.
• Diclofenac acid's incorporation induces structural compaction, indicating a potential co-surfactant role.
• These findings support the use of POE-based systems for transdermal drug nano-delivery applications.