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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-05-01
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| Series: | Pharmaceutics |
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| Online Access: | https://www.mdpi.com/1999-4923/12/5/415 |
| _version_ | 1797569146137870336 |
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| author | Anna Helena Mazurek Łukasz Szeleszczuk Dariusz Maciej Pisklak |
| author_facet | Anna Helena Mazurek Łukasz Szeleszczuk Dariusz Maciej Pisklak |
| author_sort | Anna Helena Mazurek |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T20:06:45Z |
| format | Article |
| id | doaj.art-ab32925b2b38441f9dc95e728c709ff9 |
| institution | Directory Open Access Journal |
| issn | 1999-4923 |
| language | English |
| last_indexed | 2024-03-10T20:06:45Z |
| publishDate | 2020-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Pharmaceutics |
| spelling | doaj.art-ab32925b2b38441f9dc95e728c709ff92023-11-19T23:13:06ZengMDPI AGPharmaceutics1999-49232020-05-0112541510.3390/pharmaceutics12050415Periodic DFT Calculations—Review of Applications in the Pharmaceutical SciencesAnna Helena Mazurek0Łukasz Szeleszczuk1Dariusz Maciej Pisklak2Chair and Department of Physical Pharmacy and Bioanalysis, Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 str., 02-093 Warsaw, PolandChair and Department of Physical Pharmacy and Bioanalysis, Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 str., 02-093 Warsaw, PolandChair and Department of Physical Pharmacy and Bioanalysis, Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 str., 02-093 Warsaw, PolandIn 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.https://www.mdpi.com/1999-4923/12/5/415DFTperiodiccrystalAPICASTEP |
| spellingShingle | Anna Helena Mazurek Łukasz Szeleszczuk Dariusz Maciej Pisklak Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences Pharmaceutics DFT periodic crystal API CASTEP |
| 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 | DFT periodic crystal API CASTEP |
| url | https://www.mdpi.com/1999-4923/12/5/415 |
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