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In silico fragment based design identifies subfamily B1 metallo-β-lactamase inhibitors

Abstract:

Zinc ion dependent β-lactamases (MBLs) catalyze the hydrolysis of almost all β-lactam antibiotics and resist the action of clinically available β-lactamase inhibitors. We report how application of in silico fragment-based molecular design employing thiol-mediated metal anchorage leads to potent MBL inhibitors. The new inhibitors manifest potent inhibition of clinically important B1 subfamily MBLs, including the widespread NDM-1, IMP-1 and VIM-2 enzymes; with lower potency, some of ...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1021/acs.jmedchem.7b01728

Authors


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Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Organic Chemistry
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry
Johnson, RM More by this author
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Wellcome Trust More from this funder
Biotechnology and Biological Sciences Research Council More from this funder
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Medicinal Chemistry Journal website
Volume:
61
Issue:
3
Pages:
1255–1260
Publication date:
2017-12-22
Acceptance date:
2017-11-22
DOI:
EISSN:
1520-4804
ISSN:
0022-2623
Pubs id:
pubs:813242
URN:
uri:025dfcb6-e3f9-449a-827b-8c17a7c42b90
UUID:
uuid:025dfcb6-e3f9-449a-827b-8c17a7c42b90
Local pid:
pubs:813242
Language:
English
Keywords:

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