The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine.
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.
Gordon
Keith C
KC
Department of Chemistry, University of Otago, Union Place, Dunedin, New Zealand. kgordon@alkali.otago.ac.nz
McGoverin
Cushla M
CM
Strachan
Clare J
CJ
Rades
Thomas
T
D001665:Binding Sites; D002220:Carbamazepine / Q000737:chemistry*; D007213:Indomethacin / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013678:Technology, Pharmaceutical / Q000379:methods*
D002220:Carbamazepine; D007213:Indomethacin