Journal
MEDCHEMCOMM
Volume 10, Issue 2, Pages 263-267Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8md00327k
Keywords
-
Funding
- MSCA ITN FRAGNET [675899]
- Hungarian Science Foundation OTKA [K116904]
- Hungarian Academy of Sciences and Hungarian Science Foundation OTKA grant [PD124598]
Ask authors/readers for more resources
A fragment library of electrophilic small heterocycles was characterized through cysteine-reactivity and aqueous stability tests that suggested their potential as covalent warheads. The analysis of theoretical and experimental descriptors revealed correlations between the electronic properties of the heterocyclic cores and their reactivity against GSH that are helpful in identifying suitable fragments for cysteines with specific nucleophilicity. The most important advantage of these fragments is that they show only minimal structural differences from non-electrophilic counterparts. Therefore, they could be used effectively in the design of targeted covalent inhibitors with minimal influence on key non-covalent interactions.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available