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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 \u00b1 0.3 nm vs 235.4 \u00b1 4.3 nm), a lower polydispersity index (0.23 vs 0.16), a more negative zeta potential (\u221225.8 vs \u221222.1 mV), and a higher density (0.989 vs 0.967 g cm\u20133). 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.<\/jats:p>","DOI":"10.1021\/acsomega.5c09579","type":"journal-article","created":{"date-parts":[[2026,2,25]],"date-time":"2026-02-25T15:23:31Z","timestamp":1772033011000},"page":"14456-14468","source":"Crossref","is-referenced-by-count":1,"title":["Integrating Molecular\nModeling and Nanoemulsion Characterization\nfor Ibuprofen"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9410-9194","authenticated-orcid":true,"given":"Anto\u0302nio S. 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M.","family":"Silva","sequence":"additional","affiliation":[{"name":"Universidade Evange\u0301lica de Goia\u0301s , , , ,","place":["Ana\u0301polis, Goia\u0301s, Brazil, 75083-515"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rodrigo A. B.","family":"Lopes-Martins","sequence":"additional","affiliation":[{"name":"Centro Universita\u0301rio UniRedentor , , ,","place":["Itaperuna, Rio de Janeiro, Brazil, CEP 28300-000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2858-7539","authenticated-orcid":true,"given":"Lucas D.","family":"Dias","sequence":"additional","affiliation":[{"name":"Universidade Evange\u0301lica de Goia\u0301s , , , ,","place":["Ana\u0301polis, Goia\u0301s, Brazil, 75083-515"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alberto S.","family":"S. Filho","sequence":"additional","affiliation":[{"name":"Universidade Evange\u0301lica de Goia\u0301s , , , ,","place":["Ana\u0301polis, Goia\u0301s, Brazil, 75083-515"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"James O.","family":"Fajemiroye","sequence":"additional","affiliation":[{"name":"Universidade Evange\u0301lica de Goia\u0301s , , , ,","place":["Ana\u0301polis, Goia\u0301s, Brazil, 75083-515"]},{"name":"Universidade Federal de Goia\u0301s , , , ,","place":["Goia\u0302nia, Goia\u0301s, Brazil, 74690-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leonardo L.","family":"Borges","sequence":"additional","affiliation":[{"name":"Universidade Estadual de Goia\u0301s , , , ,","place":["Ana\u0301polis, Goia\u0301s, Brazil, 75132-400"]},{"name":"Pontifi\u0301cia Universidade Cato\u0301lica de Goia\u0301s , , , ,","place":["Goia\u0302nia, Goia\u0301s, Brazil, 74605-010"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6047-9995","authenticated-orcid":true,"given":"Hamilton B.","family":"Napolitano","sequence":"additional","affiliation":[{"name":"Universidade Evange\u0301lica de Goia\u0301s , , , ,","place":["Ana\u0301polis, Goia\u0301s, Brazil, 75083-515"]},{"name":"Universidade Estadual de Goia\u0301s , , , ,","place":["Ana\u0301polis, Goia\u0301s, Brazil, 75132-400"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,2,25]]},"reference":[{"key":"2026081508072633500_cit1","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1111\/ijcp.12055","article-title":"Ibuprofen:\nFrom Invention to an OTC Therapeutic Mainstay","volume":"67","author":"Rainsford","year":"2013","journal-title":"Int. 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A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A.; Peralta, J. 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