Periodic DFT Calculations-Review of Applications in the Pharmaceutical Sciences

In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the m...

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Published inPharmaceutics Vol. 12; no. 5; p. 415
Main Authors Mazurek, Anna Helena, Szeleszczuk, Łukasz, Pisklak, Dariusz Maciej
Format Journal Article
LanguageEnglish
Published Switzerland MDPI 01.05.2020
MDPI AG
Subjects
API
CASTEP
crystal
DFT
periodic
Review
API
DFT
CASTEP
crystal
periodic
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Summary:In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the most popular programs enabling DFT periodic calculations are presented and compared. Subsequently, on the large number of examples, the applications of such calculations in pharmaceutical sciences are discussed. The mentioned topics include, among others, validation of the experimentally obtained crystal structures and crystal structure prediction, insight into crystallization and solvation processes, development of new polymorph synthesis ways, and formulation techniques as well as application of the periodic DFT calculations in the drug analysis.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
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ObjectType-Review-1
ISSN:1999-4923
1999-4923
DOI:10.3390/pharmaceutics12050415