Exploratory In Silico Evaluation of Microencapsulation Matrices for Indomethacin
5 affiliations
- 1Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)—Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Durango, Mexico
- 2Food Science and Technology, Department of Family and Consumer Sciences, New Mexico State University, P.O. Box 30001, Las Cruces, NM 88003, USA
- 3Department of Biology, Eastern New Mexico University, 1500 S Ave K, Portales, NM 88130, USA
- 4Biomedical Research Unit, Instituto Mexicano del Seguro Social, Canoas 100, Durango 34067, Durango, Mexico
- 5Department of Electrical and Electronic Engineering, National Technological Institute of Mexico (TecNM)—Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Durango, Mexico
Abstract
Nonsteroidal anti-inflammatory drugs (NSAIDs), such as indomethacin (ID), may produce gastrointestinal adverse effects associated with cyclooxygenase-1 (COX-1) inhibition, motivating the investigation of microencapsulation strategies for modulating drug release. However, protein-based encapsulating materials remain comparatively underexplored using molecular simulation relative to synthetic polymers. In this study, the interaction tendencies of ID with cottonseed flour protein (CFP) and maltodextrin (MD) as potential encapsulating matrices were explored in silico using molecular dynamics simulations under NPT and NVT ensembles, cohesive energy density and Hildebrand solubility parameter (δ) calculations, the Flory–Huggins interaction parameter (χ), and mixing energy (Emix). The protein cohesive properties exhibited substantial force-field dependence, while the absolute χ values obtained for the binary systems were considerably higher than those reported for comparable drug–excipient systems, limiting their quantitative interpretation as predictors of miscibility. Nevertheless, within the same computational framework, CFP–ID exhibited lower χ and Emix values than MD–ID, indicating comparatively less unfavorable calculated interactions. As a complementary analysis independent of the formulation assessment, molecular docking of free ID against COX-1 and COX-2 showed a relative computational trend qualitatively consistent with published enzyme-inhibition data. Overall, the results support the use of the present workflow as an exploratory computational pre-screening approach and identify CFP as the candidate warranting further investigation among the two encapsulating materials evaluated, subject to experimental validation.
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BibTeX
@article{rubio2026exploratory,
title = {{Exploratory In Silico Evaluation of Microencapsulation Matrices for Indomethacin}},
author = {Karen Isela Vargas Rubio and Efrén Delgado and Patricia Cabrales-Arellano and Claudia Ivette Gamboa Gómez and Juan Antonio Rojas-Contreras and Rubén Guerrero Rivera and Víctor Jesús Martínez Gómez and Itza Nallely Cordero Soto and María Gorety Contreras Hernández and Damián Reyes Jáquez},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31203674},
url = {https://www.mdpi.com/1420-3049/31/20/3674},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Exploratory In Silico Evaluation of Microencapsulation Matrices for Indomethacin
AU - Karen Isela Vargas Rubio
AU - Efrén Delgado
AU - Patricia Cabrales-Arellano
AU - Claudia Ivette Gamboa Gómez
AU - Juan Antonio Rojas-Contreras
AU - Rubén Guerrero Rivera
AU - Víctor Jesús Martínez Gómez
AU - Itza Nallely Cordero Soto
AU - María Gorety Contreras Hernández
AU - Damián Reyes Jáquez
PY - 2026
DA - 2026/10/01
JO - Molecules
DO - 10.3390/molecules31203674
UR - https://www.mdpi.com/1420-3049/31/20/3674
AB - Nonsteroidal anti-inflammatory drugs (NSAIDs), such as indomethacin (ID), may produce gastrointestinal adverse effects associated with cyclooxygenase-1 (COX-1) inhibition, motivating the investigation of microencapsulation strategies for modulating drug release. However, protein-based encapsulating materials remain comparatively underexplored using molecular simulation relative to synthetic polymers. In this study, the interaction tendencies of ID with cottonseed flour protein (CFP) and maltodextrin (MD) as potential encapsulating matrices were explored in silico using molecular dynamics simulations under NPT and NVT ensembles, cohesive energy density and Hildebrand solubility parameter (δ) calculations, the Flory–Huggins interaction parameter (χ), and mixing energy (Emix). The protein cohesive properties exhibited substantial force-field dependence, while the absolute χ values obtained for the binary systems were considerably higher than those reported for comparable drug–excipient systems, limiting their quantitative interpretation as predictors of miscibility. Nevertheless, within the same computational framework, CFP–ID exhibited lower χ and Emix values than MD–ID, indicating comparatively less unfavorable calculated interactions. As a complementary analysis independent of the formulation assessment, molecular docking of free ID against COX-1 and COX-2 showed a relative computational trend qualitatively consistent with published enzyme-inhibition data. Overall, the results support the use of the present workflow as an exploratory computational pre-screening approach and identify CFP as the candidate warranting further investigation among the two encapsulating materials evaluated, subject to experimental validation.
SN - 1420-3049
ER -