Structure and glass transition temperature of amorphous dispersions of model pharmaceuticals with nucleobases from molecular dynamics

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F21%3A43923028" target="_blank" >RIV/60461373:22340/21:43923028 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/1999-4923/13/8/1253" target="_blank" >https://www.mdpi.com/1999-4923/13/8/1253</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/pharmaceutics13081253" target="_blank" >10.3390/pharmaceutics13081253</a>

Result language

angličtina

Original language name

Structure and glass transition temperature of amorphous dispersions of model pharmaceuticals with nucleobases from molecular dynamics

Original language description

Glass transition temperature (Tg) is an important material property, which predetermines the kinetic stability of amorphous solids. In the context of active pharmaceutical ingredients (API), there is motivation to maximize their Tg by forming amorphous mixtures with other chemicals, la-beled excipients. Molecular dynamics simulations are a natural computational tool to investigate the relationships between structure, dynamics, and cohesion of amorphous materials with an all-atom resolution. This work presents a computational study, addressing primarily the predictions of the glass transition temperatures of four selected API (carbamazepine, racemic ibuprofen, indo-methacin, and naproxen) with two nucleobases (adenine and cytosine). Since the classical non-po-larizable simulations fail to reach the quantitative accuracy of the predicted Tg, analyses of internal dynamics, hydrogen bonding, and cohesive forces in bulk phases of pure API and their mixtures with the nucleobases are performed to interpret the predicted trends. This manuscript reveals the method for a systematic search of beneficial pairs of API and excipients (with maximum Tg when mixed). Monitoring of transport and cohesive properties of API–excipients systems via molecular simulation will enable the design of such API formulations more efficiently in the future. © 2021 by the author. Licensee MDPI, Basel, Switzerland.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA19-02889S" target="_blank" >GA19-02889S: Stability of amorphous solid dispersions: Predictions by SAFT equations of state and their experimental verification</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2021

Confidentiality

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

Name of the periodical

PHARMACEUTICS

ISSN

1999-4923

e-ISSN

—

Volume of the periodical

13

Issue of the periodical within the volume

8

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

1253

UT code for WoS article

000690033300001

EID of the result in the Scopus database

2-s2.0-85113292646