Rationalizing the structural properties of bupivacaine base--a local anesthetic--directly from powder X-ray diffraction data.
Bupivacaine belongs to a family of 1-alkyl-2',6'-pipecoloxylidides, which has shown promise as reversible action potential blockers that can introduce prolonged local anesthetic effects. The crystal structure of the free-base form of bupivacaine has been determined directly from powder X-ray diffraction data using the Genetic Algorithm technique for structure solution, followed by Rietveld refinement. This work further emphasizes the scope and utility of ab initio structure solution directly from powder X-ray diffraction data for tackling structural problems within the biomedical field, leading to opportunities for the investigation of structure-property relationships.
Cheung
Eugene Y
EY
School of Chemical Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK.
Harris
Kenneth D M
KD
Johnston
Roy L
RL
Kitchin
Simon J
SJ
Hadden
Kelly L
KL
Zakrzewski
Marek
M
D000779:Anesthetics, Local / Q000032:analysis / Q000737:chemistry*; D002045:Bupivacaine / Q000032:analysis / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods; D015394:Molecular Structure; D011208:Powders
D000779:Anesthetics, Local; D011208:Powders; D002045:Bupivacaine