Ranking of apparent drug affinity to mesoporous silica utilizing a chromatographic screening method and a tree-based prediction model

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Ranking of apparent drug affinity to mesoporous silica utilizing a chromatographic screening method and a tree-based prediction model

Popis výsledku v původním jazyce

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&apos;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.

Název v anglickém jazyce

Ranking of apparent drug affinity to mesoporous silica utilizing a chromatographic screening method and a tree-based prediction model

Popis výsledku anglicky

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&apos;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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

<a href="/cs/project/EH22_008%2F0004607" target="_blank" >EH22_008/0004607: Nové technologie pro translační výzkum ve farmaceutických vědách /NETPHARM</a><br>

Návaznosti

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

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

International Journal of Pharmaceutics

ISSN

0378-5173

e-ISSN

1873-3476

Svazek periodika

682

Číslo periodika v rámci svazku

September

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

125918

Kód UT WoS článku

001528048700002

EID výsledku v databázi Scopus

2-s2.0-105009822184