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NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors

Abstract:

There are no clinically useful inhibitors of metallo-Β-lactamases (MBLs), which are a growing problem because they hydrolyse almost all Β-lactam antibacterials. Inhibition by most reported MBL inhibitors involves zinc ion chelation. A structure-based virtual screening approach combined with NMR filtering led to the identification of inhibitors of the clinically relevant Verona Integron-encoded MBL (VIM)-2. Crystallographic analyses reveal a new mode of MBL inhibition involving binding adja...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1039/C6SC04524C

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Role:
Author
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Funding agency for:
Li, G
Grant:
81502989
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Funding agency for:
Abboud, M
More from this funder
Funding agency for:
Schofield, C
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Publisher:
Royal Society of Chemistry Publisher's website
Journal:
Chem. Sci. Journal website
Issue:
2
Publication date:
2017-01-30
Acceptance date:
2016-12-13
DOI:
EISSN:
2041-6539
ISSN:
2041-6520
Pubs id:
pubs:677386
UUID:
uuid:13353036-e4e0-403f-9576-a1278a98a11a
Local pid:
pubs:677386
Deposit date:
2017-02-08

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