{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T05:44:02Z","timestamp":1767851042634,"version":"3.49.0"},"reference-count":33,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2023,10,28]],"date-time":"2023-10-28T00:00:00Z","timestamp":1698451200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Science Centre, Poland","award":["UMO-2018\/30\/E\/ST5\/00576"],"award-info":[{"award-number":["UMO-2018\/30\/E\/ST5\/00576"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Polymers, including non-linear copolymers, have great potential in the development of drug delivery systems with many advantages, but the design requires optimizing polymer\u2013drug interactions. Molecular dynamics (MD) simulations can provide insights into polymer\u2013drug interactions for designing delivery systems, but mimicking formulation processes such as drying is often not included in in silico studies. This study demonstrates an MD approach to model drying of systems comprising either hydrophilic tinidazole or hydrophobic clotrimazole drugs with amphiphilic hyperbranched copolyethers. The simulated drying protocol was critical for elucidating drug encapsulation and binding mechanisms. Experimentally, two polymers were synthesized and shown to encapsulate clotrimazole with up to 83% efficiency, guided by interactions with the hydrophobic core observed in simulations. In contrast, tinidazole is associated with surface regions, indicating capacity differences between drug types. Overall, this work highlights MD simulation of the drying process as an important tool for predicting drug\u2013polymer complex behaviour. The modelled formulation protocol enabled high encapsulation efficiency and opened possibilities for the design of delivery systems based on computationally derived binding mechanisms. This demonstrates a computational\u2013experimental approach where simulated drying was integral to elucidating interactions and developing optimized complexes, emphasizing the value of molecular modelling for the development of drug delivery formulations.<\/jats:p>","DOI":"10.3390\/molecules28217308","type":"journal-article","created":{"date-parts":[[2023,10,29]],"date-time":"2023-10-29T05:01:08Z","timestamp":1698555668000},"page":"7308","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Evaluation of Encapsulation Potential of Selected Star-Hyperbranched Polyglycidol Architectures: Predictive Molecular Dynamics Simulations and Experimental Validation"],"prefix":"10.3390","volume":"28","author":[{"given":"Mateusz","family":"Gosecki","sequence":"first","affiliation":[{"name":"Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Malgorzata","family":"Urbaniak","sequence":"additional","affiliation":[{"name":"Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5102-4756","authenticated-orcid":false,"given":"Nuno","family":"Martinho","sequence":"additional","affiliation":[{"name":"IBB\u2014Institute for Bioengineering and Biosciences, and Associate Laboratory i4HB\u2014Institute for Health and Bioeconomy at Instituto Superior T\u00e9cnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4358-0987","authenticated-orcid":false,"given":"Monika","family":"Gosecka","sequence":"additional","affiliation":[{"name":"Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4848-2737","authenticated-orcid":false,"given":"Mire","family":"Zloh","sequence":"additional","affiliation":[{"name":"UCL School of Pharmacy, University College London, 29\/39 Bruunswick Square, London WC1N 1AX, UK"},{"name":"Faculty of Pharmacy, University Business Academy, Trg Mladenaca 5, 21000 Novi Sad, Serbia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,10,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"774","DOI":"10.1021\/bc020041f","article-title":"pH-sensitive unimolecular polymeric micelles: Synthesis of a novel drug carrier","volume":"14","author":"Jones","year":"2003","journal-title":"Bioconjugate Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"738","DOI":"10.1016\/j.biomaterials.2018.01.051","article-title":"Star polymer-based unimolecular micelles and their application in bio-imaging and diagnosis","volume":"178","author":"Jin","year":"2018","journal-title":"Biomaterials"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"264","DOI":"10.1021\/mp050020d","article-title":"Dendrimeric micelles for controlled drug release and targeted delivery","volume":"2","author":"Ambade","year":"2005","journal-title":"Mol. 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