Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning.
Journal
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
ISSN: 1873-3441
Titre abrégé: Eur J Pharm Biopharm
Pays: Netherlands
ID NLM: 9109778
Informations de publication
Date de publication:
Apr 2019
Apr 2019
Historique:
received:
30
10
2018
revised:
05
02
2019
accepted:
13
02
2019
pubmed:
17
2
2019
medline:
14
6
2019
entrez:
17
2
2019
Statut:
ppublish
Résumé
In this review we will discuss how computational methods, and in particular classical molecular dynamics simulations, can be used to calculate solubility of pharmaceutically relevant molecules and systems. To the extent possible, we focus on the non-technical details of these calculations, and try to show also the added value of a more thorough and detailed understanding of the solubilization process obtained by using computational simulations. Although the main focus is on classical molecular dynamics simulations, we also provide the reader with some insights into other computational techniques, such as the COSMO-method, and also discuss Flory-Huggins theory and solubility parameters. We hope that this review will serve as a valuable starting point for any pharmaceutical researcher, who has not yet fully explored the possibilities offered by computational approaches to solubility calculations.
Identifiants
pubmed: 30771454
pii: S0939-6411(18)31367-5
doi: 10.1016/j.ejpb.2019.02.007
pmc: PMC6434319
pii:
doi:
Substances chimiques
Pharmaceutical Preparations
0
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
46-55Informations de copyright
Copyright © 2019 The Authors. Published by Elsevier B.V. All rights reserved.
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