Polymer Selection for Esomeprazole Solid Dispersions: Drug–Polymer Compatibility Assessed by Forced Degradation, ATR-FTIR, and DFT Calculations
- 1Research Group of Pharmaceutical, Cosmetic and Food Technology (GITFCA), Facultad de Ciencias Farmacéuticas, Universidad de Cartagena, Cartagena 130014, Colombia
- 2Departamento de Ciencias de la Vida, Facultad de Ciencias de la Vida, Universidad Nacional de Colombia—Sede Medellín, Medellín 050034, Colombia
Abstract
Esomeprazole (ESO) is susceptible to degradation under stress conditions, making polymer selection important for stable solid dispersions. This study evaluated ESO compatibility with five polymers: three grades of hydroxypropyl methylcellulose acetate succinate (HPMCAS-LMP, HPMCAS-MMP, and HPMCAS-HMP), hydroxypropyl methylcellulose phthalate (HPMCP-55), and methacrylic acid–ethyl acrylate copolymer (1:1; Eudragit® L100-55). Esomeprazole, polymers, and binary mixtures were stored at room temperature and subjected to forced thermal degradation at 60 °C for 16 days. Spectral changes were assessed by visual inspection and attenuated total reflectance–Fourier transform infrared (ATR-FTIR) spectroscopy using the fractional change index (FCI), normalized root-mean-square deviation (NRMSD), and relative maximum spectral difference (relative Max Δ). Density functional theory (DFT) calculations examined interaction energies, non-covalent interactions (NCIs), frontier molecular orbitals, and HOMO–LUMO-based reactivity descriptors. Combining quantitative ATR-FTIR analysis under thermal stress with DFT provides complementary experimental and molecular-level insights into ESO–polymer interactions, including an experimental comparison of three HPMCAS grades. The ESO–HPMCAS-MMP mixture showed the smallest spectral deviations. DFT indicated favorable interactions and relatively low chemical reactivity for the modeled ESO–HPMCAS complex. These findings support the preliminary consideration of HPMCAS-MMP for further formulation studies, although additional evidence is needed to establish comparative chemical compatibility and stability.
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BibTeX
@article{ahumadaherazo2026polymer,
title = {{Polymer Selection for Esomeprazole Solid Dispersions: Drug–Polymer Compatibility Assessed by Forced Degradation, ATR-FTIR, and DFT Calculations}},
author = {Edgar Ahumada-Herazo and Juan R. Urrego A. and Claudia Baena-Aristizábal and Juan José Carrascal and Carlos-A. Bernal Rodríguez},
journal = {Polymers},
year = {2026},
month = oct,
doi = {10.3390/polym18212655},
url = {https://www.mdpi.com/2073-4360/18/21/2655},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Polymer Selection for Esomeprazole Solid Dispersions: Drug–Polymer Compatibility Assessed by Forced Degradation, ATR-FTIR, and DFT Calculations
AU - Edgar Ahumada-Herazo
AU - Juan R. Urrego A.
AU - Claudia Baena-Aristizábal
AU - Juan José Carrascal
AU - Carlos-A. Bernal Rodríguez
PY - 2026
DA - 2026/10/26
JO - Polymers
DO - 10.3390/polym18212655
UR - https://www.mdpi.com/2073-4360/18/21/2655
AB - Esomeprazole (ESO) is susceptible to degradation under stress conditions, making polymer selection important for stable solid dispersions. This study evaluated ESO compatibility with five polymers: three grades of hydroxypropyl methylcellulose acetate succinate (HPMCAS-LMP, HPMCAS-MMP, and HPMCAS-HMP), hydroxypropyl methylcellulose phthalate (HPMCP-55), and methacrylic acid–ethyl acrylate copolymer (1:1; Eudragit® L100-55). Esomeprazole, polymers, and binary mixtures were stored at room temperature and subjected to forced thermal degradation at 60 °C for 16 days. Spectral changes were assessed by visual inspection and attenuated total reflectance–Fourier transform infrared (ATR-FTIR) spectroscopy using the fractional change index (FCI), normalized root-mean-square deviation (NRMSD), and relative maximum spectral difference (relative Max Δ). Density functional theory (DFT) calculations examined interaction energies, non-covalent interactions (NCIs), frontier molecular orbitals, and HOMO–LUMO-based reactivity descriptors. Combining quantitative ATR-FTIR analysis under thermal stress with DFT provides complementary experimental and molecular-level insights into ESO–polymer interactions, including an experimental comparison of three HPMCAS grades. The ESO–HPMCAS-MMP mixture showed the smallest spectral deviations. DFT indicated favorable interactions and relatively low chemical reactivity for the modeled ESO–HPMCAS complex. These findings support the preliminary consideration of HPMCAS-MMP for further formulation studies, although additional evidence is needed to establish comparative chemical compatibility and stability.
SN - 2073-4360
ER -