期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 57, 期 -, 页码 185-195出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2012.09.018
关键词
Docking; Drug target; Metabolic pathways; MurE ligase; Plague; Yersinia pestis
资金
- Department of Information Technology (DIT)
- Department of Biotechnology (DBT), Government of India, New Delhi, India
Sporadic outbreaks of plague, lack of a vaccine, emergence of multidrug-resistant strains of Yersinia pestis, and its potential use in bioterrorism, call for an urgent need to develop new drugs for plague. We have used comparative metabolic pathway analysis to identify 245 drug-target candidate enzymes in Y. pestis CO92 which are non-homologous to host Homo sapiens and likely to be essential for the pathogen's survival. Further analysis revealed that 25 of these are potential choke point enzymes. As a case study, structure of a choke point enzyme, MurE ligase, was modeled and docking studies performed against a library of compounds leading to identification of a potential inhibitor. This approach enables rapid potential drug-target identification, thereby facilitating search for new antimicrobials. (C) 2012 Elsevier Masson SAS. All rights reserved.
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