Halloysite as a carrier/sorbent of diclofenac: A molecular simulations study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F25%3A10511221" target="_blank" >RIV/00216208:11320/25:10511221 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=wKPAx_Haxz" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=wKPAx_Haxz</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.surfin.2025.106710" target="_blank" >10.1016/j.surfin.2025.106710</a>

Result language
angličtina
Original language name
Halloysite as a carrier/sorbent of diclofenac: A molecular simulations study
Original language description
Halloysite clay mineral, due to its special features concerning its charge distribution and unique spiral nano-tubular morphology, is intensively investigated for several uses, including pharmaceutical and environmental applications. Diclofenac, an active substance, is effectively loaded on halloysite mineral for the targeted delivery of the drug into the human body. However, the mechanisms behind the loading are not known precisely. In the present study, classical molecular simulations were used to investigate the mutual interactions between halloysite nanotube and diclofenac in detail. Two forms of diclofenac, anionic (D-) and neutral (D0), were examined for a detailed understanding of halloysite's sorbent mechanisms. Molecular simulations verified the potential of halloysite for diclofenac loading in both forms, with a slight preference for the neutral one. Both forms of diclofenac tend to interact with the inner alumina surface of the halloysite, giving high stability to the calculated and tested systems. Thus, halloysite can be used as a suitable drug carrier for both forms of diclofenac or as a potential sorbent for decontaminating soil or wastewater that presents high concentrations of diclofenac.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/LM2023054" target="_blank" >LM2023054: e-Infrastructure CZ</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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