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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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Autores principales: Mazurek, Anna Helena, Szeleszczuk, Łukasz, Pisklak, Dariusz Maciej
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7284980/
https://www.ncbi.nlm.nih.gov/pubmed/32369915
http://dx.doi.org/10.3390/pharmaceutics12050415
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author Mazurek, Anna Helena
Szeleszczuk, Łukasz
Pisklak, Dariusz Maciej
author_facet Mazurek, Anna Helena
Szeleszczuk, Łukasz
Pisklak, Dariusz Maciej
author_sort Mazurek, Anna Helena
collection PubMed
description 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.
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spelling pubmed-72849802020-06-17 Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences Mazurek, Anna Helena Szeleszczuk, Łukasz Pisklak, Dariusz Maciej Pharmaceutics Review 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. MDPI 2020-05-01 /pmc/articles/PMC7284980/ /pubmed/32369915 http://dx.doi.org/10.3390/pharmaceutics12050415 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Mazurek, Anna Helena
Szeleszczuk, Łukasz
Pisklak, Dariusz Maciej
Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
title Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
title_full Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
title_fullStr Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
title_full_unstemmed Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
title_short Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
title_sort periodic dft calculations—review of applications in the pharmaceutical sciences
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7284980/
https://www.ncbi.nlm.nih.gov/pubmed/32369915
http://dx.doi.org/10.3390/pharmaceutics12050415
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