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Cation–π interactions in CREBBP bromodomain inhibition - an electrostatic model for small molecule binding affinity and selectivity

Abstract:

CREBBP bromodomains, epigenetic “reader” proteins that recognize acetylated histone lysine residues, are a current target for cancer therapy. We show that experimental CREBBP binding affinities of small-molecules with aromatic or heteroaromatic functional groups are strongly influenced by a cation–π interaction with a positively charged arginine residue. For a series of fifteen 5-isoxazolylbenzimidazole derivatives, the strength of this non-covalent interaction is directly related to improvem...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1039/C6OB02234K

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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 from this funder
Name:
World Bank Education Grant
Funding agency for:
Kumar, K
More from this funder
Name:
Science Without Borders (CAPES) scholarship
Funding agency for:
Cortopassi, W
Publisher:
Royal Society of Chemistry
Journal:
Organic and Biomolecular Chemistry More from this journal
Volume:
14
Issue:
46
Pages:
10926-10938
Publication date:
2016-10-26
Acceptance date:
2016-10-26
DOI:
EISSN:
1477-0539
ISSN:
1477-0520
Pubs id:
pubs:655888
UUID:
uuid:cfa0bad4-02ea-4658-9a63-e76379946644
Local pid:
pubs:655888
Source identifiers:
655888
Deposit date:
2016-10-29

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