Approaching drug release performance from mesoporous silica formulations by modeling of chemical potentials

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F25%3A10505018" target="_blank" >RIV/00216208:11160/25:10505018 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=gL8FzTljVR" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=gL8FzTljVR</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ejps.2025.107283" target="_blank" >10.1016/j.ejps.2025.107283</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Approaching drug release performance from mesoporous silica formulations by modeling of chemical potentials

Popis výsledku v původním jazyce

Mesoporous silica are promising bio-enabling carriers for poorly soluble drugs. However, a comprehensive understanding of drug-silica interactions and their impact on drug release remains limited. Apart from urgently needed experimental tools, predictive in silico tools that consider drug-carrier interactions in aqueous media are currently lacking. To address this gap, a novel in silico approach (silica-water partitioning coefficient) was introduced in this study. A series of ten drugs were loaded onto a mesoporous carrier (Parteck(R) SLC 500), and the products were analyzed using differential scanning calorimetry (DSC) and X-ray powder diffraction (XRPD). In vitro dissolution (USP II) profiles of drug-loaded formulations were analyzed and correlated with a newly introduced silica-water partitioning coefficient derived from chemical potential calculations using the Conductor-like Screening Model for Real Solvents (COSMO-RS). Strong correlations were observed between dissolution parameters, such as the initial release slopes (Pearson r = -0.98; p = &lt;0.05) and AUC values (Pearson r = -0.79; p &lt; 0.05), and the calculated chemical potential-based partitioning coefficient. This study introduces a predictive method based on COSMO-RS-derived chemical potentials to estimate silica-water partitioning for drugs, thereby predicting their release performance from mesoporous silica formulations. The results demonstrate that these calculated chemical potentials can qualitatively rank the drug release kinetics in aqueous media. Further investigation with additional compounds and carrier types may broaden the applicability of this approach as a mechanistic tool for mesoporous silica formulation development and contribute to narrowing the gap toward future clinical translation.

Název v anglickém jazyce

Approaching drug release performance from mesoporous silica formulations by modeling of chemical potentials

Popis výsledku anglicky

Mesoporous silica are promising bio-enabling carriers for poorly soluble drugs. However, a comprehensive understanding of drug-silica interactions and their impact on drug release remains limited. Apart from urgently needed experimental tools, predictive in silico tools that consider drug-carrier interactions in aqueous media are currently lacking. To address this gap, a novel in silico approach (silica-water partitioning coefficient) was introduced in this study. A series of ten drugs were loaded onto a mesoporous carrier (Parteck(R) SLC 500), and the products were analyzed using differential scanning calorimetry (DSC) and X-ray powder diffraction (XRPD). In vitro dissolution (USP II) profiles of drug-loaded formulations were analyzed and correlated with a newly introduced silica-water partitioning coefficient derived from chemical potential calculations using the Conductor-like Screening Model for Real Solvents (COSMO-RS). Strong correlations were observed between dissolution parameters, such as the initial release slopes (Pearson r = -0.98; p = &lt;0.05) and AUC values (Pearson r = -0.79; p &lt; 0.05), and the calculated chemical potential-based partitioning coefficient. This study introduces a predictive method based on COSMO-RS-derived chemical potentials to estimate silica-water partitioning for drugs, thereby predicting their release performance from mesoporous silica formulations. The results demonstrate that these calculated chemical potentials can qualitatively rank the drug release kinetics in aqueous media. Further investigation with additional compounds and carrier types may broaden the applicability of this approach as a mechanistic tool for mesoporous silica formulation development and contribute to narrowing the gap toward future clinical translation.

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

European Journal of Pharmaceutical Sciences

ISSN

0928-0987

e-ISSN

1879-0720

Svazek periodika

214

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

107283

Kód UT WoS článku

001589779400001

EID výsledku v databázi Scopus

2-s2.0-105017554366