Journal article
Exploiting Enzyme Plasticity in Virtual Screening: High Efficiency Inhibitors of Glutamate Racemase
ACS medicinal chemistry letters, Vol.1(1), pp.9-13
12/21/2009
DOI: 10.1021/ml900005b
PMCID: PMC2903749
PMID: 20634968
Abstract
Glutamate racemase is an attractive antimicrobial drug target. Virtual screening using a transition-state conformation of the enzyme resulted in the discovery of several μM competitive inhibitors, dissimilar from current amino acid-like inhibitors, providing novel scaffolds for drug discovery. The most effective of these competitive inhibitors possesses a very high ligand efficiency value of −0.6 kcal/mol/heavy atom, and is effective against three distinct glutamate racemases representing two species of
Bacillus
. The benefits of employing the transition-state conformation of the receptor in virtual screening are discussed.
Details
- Title: Subtitle
- Exploiting Enzyme Plasticity in Virtual Screening: High Efficiency Inhibitors of Glutamate Racemase
- Creators
- Katie L. Whalen - University of Illinois Urbana-ChampaignKatherine L. Pankow - University of Illinois Urbana-ChampaignSteven R. Blanke - University of Illinois Urbana-ChampaignM. Ashley Spies - University of Illinois Urbana-Champaign
- Resource Type
- Journal article
- Publication Details
- ACS medicinal chemistry letters, Vol.1(1), pp.9-13
- Publisher
- American Chemical Society
- DOI
- 10.1021/ml900005b
- PMID
- 20634968
- PMCID
- PMC2903749
- ISSN
- 1948-5875
- eISSN
- 1948-5875
- Language
- English
- Date published
- 12/21/2009
- Academic Unit
- Pharmaceutical Sciences and Experimental Therapeutics; Biochemistry and Molecular Biology; Medicinal and Natural Products Chemistry
- Record Identifier
- 9984288715702771
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