Integrating Molecular Modeling and Nanoemulsion Characterization for Ibuprofen

Area of Science:

• Pharmaceutical Sciences
• Materials Science
• Physical Chemistry

Background:

• Ibuprofen (IBU), a common NSAID, faces challenges with low aqueous solubility and polymorphism, affecting its bioavailability.
• Understanding IBU's solid-state properties is crucial for optimizing drug delivery systems.

Purpose of the Study:

• To investigate the structural, electronic, and supramolecular properties of two IBU polymorphic forms.
• To assess how these properties influence the development and performance of emulsion-based drug delivery systems.

Main Methods:

• Solid-state characterization using Hirshfeld surface analysis, quantum theory of atoms in molecules, and density functional theory.
• Preparation and characterization of ibuprofen emulsion (EM-IBU) and nanoemulsion (NE-IBU) formulations.
• Physicochemical characterization including droplet size, PDI, zeta potential, density, and drug content via mass spectrometry.

Main Results:

• NE-IBU demonstrated significantly smaller particle size (31.3 nm) compared to EM-IBU (235.4 nm).
• NE-IBU exhibited a lower polydispersity index (0.16 vs 0.23) and a more negative zeta potential (-25.8 mV vs -22.1 mV).
• NE-IBU showed higher density (0.989 g cm⁻³) and superior colloidal and pH stability, indicating enhanced physicochemical robustness.

Conclusions:

• The physicochemical properties of IBU polymorphs significantly impact drug delivery system performance.
• Nanoemulsion formulation (NE-IBU) offers superior colloidal stability and physicochemical robustness for hydrophobic drug delivery.
• NE-IBU holds considerable pharmaceutical potential for enhancing the delivery of poorly soluble drugs like ibuprofen.