Insight into the Phase Inversion of Myristic Acid In Situ Gels for Drug Delivery Applications.

Area of Science:

• Materials Science
• Drug Delivery Systems
• Computational Chemistry

Background:

• In situ gels (ISGs) are advanced drug delivery systems known for controlled release.
• Understanding their physical properties and phase transitions is crucial for formulation optimization.

Purpose of the Study:

• To provide molecular-level insights into myristic acid (MYR)-based ISGs.
• To investigate the effect of solvents (ethanol, NMP, DMSO) on ISG properties.
• To identify optimal ISG formulations for antimicrobial drug delivery.

Main Methods:

• Experimental techniques (e.g., SEM)
• Molecular dynamics (MD) simulations
• Density functional theory (DFT) calculations

Main Results:

• 40% w/w MYR in NMP (NM40) showed rapid gelation and low water tolerance.
• NM40 exhibited multilayer, sheet-like structures with dense topography and efficient antimicrobial activity.
• MD simulations indicated MYR agglomeration and ordered arrangement during gelation, influenced by MYR concentration.
• DFT confirmed hydrogen bonding as the primary interaction driving molecular arrangement.

Conclusions:

• NM40 is a suitable ISG formulation for antimicrobial drug delivery.
• MYR concentration and solvent choice significantly impact ISG structure and properties.
• Hydrogen bonding plays a critical role in the self-assembly of MYR in ISGs.
• Findings enable tailored optimization of ISG formulations for enhanced drug delivery.