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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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&apos;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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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&apos;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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/LM2023054" target="_blank" >LM2023054: e-Infrastruktura CZ</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Surfaces and Interfaces

ISSN

2468-0230

e-ISSN

—

Svazek periodika

70

Číslo periodika v rámci svazku

70

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

106710

Kód UT WoS článku

001509031500009

EID výsledku v databázi Scopus

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