Ranking of apparent drug affinity to mesoporous silica utilizing a chromatographic screening method and a tree-based prediction model
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F25%3A10505017" target="_blank" >RIV/00216208:11160/25:10505017 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tVWxSJuyfL" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tVWxSJuyfL</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.ijpharm.2025.125918" target="_blank" >10.1016/j.ijpharm.2025.125918</a>
Alternative languages
Result language
angličtina
Original language name
Ranking of apparent drug affinity to mesoporous silica utilizing a chromatographic screening method and a tree-based prediction model
Original language description
Mesoporous silica has emerged as a promising component in bio-enabling formulation strategy. However, there is currently a lack of predictive tools for assessing drug-silica interactions in a preformulation phase, when formulators only have minimal material to guide them. This study proposes a solution: a chromatographic method to rank apparent drug-silica affinity for mesoporous formulations. Using a dataset of 52 drugs, a hydrophilic liquid interaction chromatography (HILIC) screening method was developed, with a stationary silica phase to simulate the drug carrier. Molecular descriptors were calculated for various compounds to analyze HILIC retention times using a tree-based machine learning algorithm. For silica affinity, the distribution coefficient (LogD), the molecular shape descriptor Kappa1, and the number of conjugated bonds (NCB) were identified as possible critical parameters. Additionally, an amine-modified HILIC column was evaluated to simulate a surface-modified silica carrier. The classification tree analysis revealed that Abraham's hydrogen bonding acidity, the NCB and the pKa were determinants for a qualitative assessment of drug affinity to the modified silica. The classification into low, moderate, and high affinity to the stationary phase appeared to be useful in understanding drug release from mesoporous silica formulations, highlighting its potential for future research.
Czech name
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Czech description
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Classification
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
30104 - Pharmacology and pharmacy
Result continuities
Project
<a href="/en/project/EH22_008%2F0004607" target="_blank" >EH22_008/0004607: New Technologies for Translational Research in Pharmaceutical Sciences /NETPHARM</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Pharmaceutics
ISSN
0378-5173
e-ISSN
1873-3476
Volume of the periodical
682
Issue of the periodical within the volume
September
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
11
Pages from-to
125918
UT code for WoS article
001528048700002
EID of the result in the Scopus database
2-s2.0-105009822184