A rapid alternative to X-ray crystallography for chiral determination: case studies of vibrational circular dichroism (VCD) to advance drug discovery projects.
Bioorg Med Chem Lett, 2013/7/15;23(14):4019-25.
Affiliations
PMID: 23743289
Impact factor: 2.94
Abstract
The absolute stereochemistry of chiral drugs is usually established via X-ray crystallography. However, vibrational circular dichroism (VCD) spectroscopy coupled with quantum mechanics simulations offers a rapid alternative to crystallography and is readily applied to both crystalline and non-crystalline samples. VCD is an effective complement to X-ray analysis of drug candidates, and it can be used as a high-throughput means of assessing absolute stereochemistry at all phases of the discovery process (hundreds of assignments per year). The practical implementation (or fee-for-service outsourcing) of VCD and selected case studies are illustrated with an emphasis on providing utility and impact to pharmaceutical discovery programs.
MeSH terms
Aminoquinolines; Circular Dichroism; Crystallography, X-Ray; N-Methylaspartate; Pharmaceutical Preparations; Receptors, Histamine H3; Stereoisomerism; Structure-Activity Relationship; Sulfonamides
More resources
EndNote: Download