{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,20]],"date-time":"2025-11-20T06:15:37Z","timestamp":1763619337565,"version":"3.45.0"},"reference-count":58,"publisher":"MDPI AG","issue":"22","license":[{"start":{"date-parts":[[2025,11,18]],"date-time":"2025-11-18T00:00:00Z","timestamp":1763424000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001807","name":"Fapesp","doi-asserted-by":"crossref","award":["17\/26349-0"],"award-info":[{"award-number":["17\/26349-0"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100002322","name":"CAPES","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100003593","name":"CNPQ","doi-asserted-by":"publisher","award":["465687\/2014-8"],"award-info":[{"award-number":["465687\/2014-8"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Polymers"],"abstract":"<jats:p>The main objective of treatment with MSZ is to ensure that the drug reaches the colon, where it exerts its therapeutic effect. However, due to pH variation throughout the gastrointestinal tract and the risk of degradation or premature absorption, a considerable portion of the drug may not reach the colon in adequate concentrations. In this study, computational modeling was combined with experimental approaches for the design of MSZ nanoparticles (MSZ-NPs) suitable for chitosan (CS) incorporation. Quantum chemical calculations and molecular modeling revealed the importance of pH as a nucleation determinant and in the growth of the MSZ complexes. At pH~1.0, cationic clusters predominated, characterized by higher interaction energies and larger volumes\/surface areas. At pH~4.0, zwitterionic clusters were stabilized, whereas at pH~6.0, anionic clusters formed the most compact assemblies, with the smallest calculated volume (4817 \u00c53) and surface area (2458 \u00c52). Consistent with the computational predictions, experimental approaches showed a progressive reduction in particle size with increasing pH. Nanoparticles prepared at pH 1.5 (F1.5), 4.0 (F4.0), and 6.0 (F6.0) showed mean diameters of 937, 556, and 146 nm, respectively, with corresponding zeta potentials (ZPs) of +8.5, \u221222.3, and \u221231.6 mV. Drug precipitation efficiency was as follows: 51.6% to F1.5, 95.1% to F4.0, and 75.5% to F6.0. F4.0 and F6.0 were selected to evaluate the effect of CS incorporation. The CS incorporation resulted in a reversal in the zeta potential in formulations prepared at pH 4.0 and 6.0. When 5% CS was added during nanoparticle formation (F4.0-5 and F6.0-5), the particles were smaller in diameter and had a lower positive ZP. F6.0-5 achieved the most favorable properties and strong mucoadhesion, evidenced by the ZP shift from +26.8 mV to \u22121.9 mV at a pH of 6.8. The modeling and experimental approaches guided the rational design of MSZ-NPs for CS incorporation, yielding mucoadhesive nanoparticles for colon-targeted drug delivery.<\/jats:p>","DOI":"10.3390\/polym17223053","type":"journal-article","created":{"date-parts":[[2025,11,18]],"date-time":"2025-11-18T11:05:31Z","timestamp":1763463931000},"page":"3053","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational Modeling to Guide the Design of Mesalazine Nanoparticles Tailored for the Incorporation of Chitosan"],"prefix":"10.3390","volume":"17","author":[{"given":"Leda Maria Gorla","family":"Robusti","sequence":"first","affiliation":[{"name":"School of Pharmaceutical Sciences, S\u00e3o Paulo State University, Rodovia Araraquara\u2014Ja\u00fa Km 1, Araraquara 14800-903, SP, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fernanda Isadora","family":"Boni","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical Sciences, University of S\u00e3o Paulo, Av. Professor Lineu Prestes, S\u00e3o Paulo 05508-000, SP, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Leonardo M. B.","family":"Ferreira","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical Sciences, S\u00e3o Paulo State University, Rodovia Araraquara\u2014Ja\u00fa Km 1, Araraquara 14800-903, SP, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nat\u00e1lia Noronha","family":"Ferreira","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical Sciences, S\u00e3o Paulo State University, Rodovia Araraquara\u2014Ja\u00fa Km 1, Araraquara 14800-903, SP, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2938-5648","authenticated-orcid":false,"given":"Deiver Alessandro","family":"Teixeira","sequence":"additional","affiliation":[{"name":"Federal Institute Education, Science and Technology of Mato Grosso, IFMT, Avenida Ver. Juliano Costa Marques, s\/n, Bela Vista, CEP, Cuiab\u00e1 78050-560, MT, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6950-7852","authenticated-orcid":false,"given":"Maria Palmira Daflon","family":"Gremi\u00e3o","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical Sciences, S\u00e3o Paulo State University, Rodovia Araraquara\u2014Ja\u00fa Km 1, Araraquara 14800-903, SP, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,11,18]]},"reference":[{"key":"ref_1","first-page":"127","article-title":"Mesalazine in inflammatory bowel disease: A trendy topic once again?","volume":"24","author":"Iacucci","year":"2010","journal-title":"Can. J. 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