# Integrating Molecular Modeling and Nanoemulsion Characterization for Ibuprofen

## TL;DR

This study explores how different forms of ibuprofen affect the performance of drug delivery systems, showing that nanoemulsions offer better stability and potential for delivering hydrophobic drugs.

## Contribution

The study introduces a combined approach of molecular modeling and nanoemulsion characterization to enhance ibuprofen delivery.

## Key findings

- Nanoemulsions (NE-IBU) showed significantly smaller particle size and improved colloidal stability compared to emulsions (EM-IBU).
- NE-IBU exhibited a wider pH stability range and higher density, indicating better pharmaceutical potential for hydrophobic drug delivery.

## Abstract

Ibuprofen (IBU), a widely used nonsteroidal anti-inflammatory
drug,
exhibits low aqueous solubility and polymorphic behavior, which can
compromise its bioavailability and pharmaceutical performance. This
study investigated the structural, electronic, and supramolecular
properties of two polymorphic forms of IBU and assessed their influence
on the development and performance of emulsion-based delivery systems.
The solid-state description included Hirshfeld surface analysis and
the quantum theory of atoms in molecules complemented by density functional
theory and electronic reactivity descriptors. Two formulations, an
emulsion (EM-IBU) and a nanoemulsion (NE-IBU), were prepared and characterized
by droplet size, polydispersity index, zeta potential, density, and
drug content via mass spectrometry. Compared to EM-IBU, NE-IBU exhibited
a considerably smaller particle size (31.3 ± 0.3 nm vs 235.4
± 4.3 nm), a lower polydispersity index (0.23 vs 0.16), a more
negative zeta potential (−25.8 vs −22.1 mV), and a higher
density (0.989 vs 0.967 g cm–3). These quantitative
results demonstrate superior colloidal stability and a wider pH stability
range for NE-IBU, confirming its physicochemical robustness and pharmaceutical
potential for hydrophobic drug delivery.