The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine

Keith C Gordon; Cushla M McGoverin; Clare J Strachan; Thomas Rades

doi:10.1211/jpp.59.2.0013

The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine

Keith C Gordon, Cushla M McGoverin, Clare J Strachan, Thomas Rades

Research output: Contribution to journal › Journal article › Research › peer-review

9 Citations (Scopus)

Abstract

A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed. The use of calculated structures and molecular electrostatic potentials in developing quantitative structure-activity relationships is discussed along with the use of computation chemistry to predict spectroscopic properties.

Original language	English
Journal	Journal of Pharmacy and Pharmacology
Volume	59
Issue number	2
Pages (from-to)	271-7
Number of pages	7
ISSN	0022-3573
DOIs	https://doi.org/10.1211/jpp.59.2.0013
Publication status	Published - 2007

Keywords

Binding Sites
Carbamazepine
Indomethacin
Molecular Structure
Quantum Theory
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Technology, Pharmaceutical

Access to Document

10.1211/jpp.59.2.0013

Cite this

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abstract = "A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed. The use of calculated structures and molecular electrostatic potentials in developing quantitative structure-activity relationships is discussed along with the use of computation chemistry to predict spectroscopic properties.",

keywords = "Binding Sites, Carbamazepine, Indomethacin, Molecular Structure, Quantum Theory, Spectrophotometry, Infrared, Spectrum Analysis, Raman, Technology, Pharmaceutical",

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AU - McGoverin, Cushla M

AU - Strachan, Clare J

AU - Rades, Thomas

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AB - A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed. The use of calculated structures and molecular electrostatic potentials in developing quantitative structure-activity relationships is discussed along with the use of computation chemistry to predict spectroscopic properties.

KW - Binding Sites

KW - Carbamazepine

KW - Indomethacin

KW - Molecular Structure

KW - Quantum Theory

KW - Spectrophotometry, Infrared

KW - Spectrum Analysis, Raman

KW - Technology, Pharmaceutical

U2 - 10.1211/jpp.59.2.0013

DO - 10.1211/jpp.59.2.0013

M3 - Journal article

C2 - 17270080

VL - 59

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EP - 277

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JF - Journal of Pharmacy and Pharmacology

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