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Next-generation heterocyclic electrophiles as small-molecule covalent MurA inhibitors
ID
Ábrányi-Balogh, Péter
(
Author
),
ID
Keeley, Aaron
(
Author
),
ID
Ferenczy, György G.
(
Author
),
ID
Petri, László
(
Author
),
ID
Imre, Tímea
(
Author
),
ID
Grabrijan, Katarina
(
Author
),
ID
Hrast, Martina
(
Author
),
ID
Knez, Damijan
(
Author
),
ID
Ilaš, Janez
(
Author
),
ID
Gobec, Stanislav
(
Author
),
ID
Keserü M., György
(
Author
)
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MD5: 837815CF2EC59D610E8C57F0CD6BD7A2
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https://www.mdpi.com/1424-8247/15/12/1484
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Abstract
Heterocyclic electrophiles as small covalent fragments showed promising inhibitory activity on the antibacterial target MurA (UDP-N-acetylglucosamine 1-carboxyvinyltransferase, EC:2.5.1.7). Here, we report the second generation of heterocyclic electrophiles: the quaternized analogue of the heterocyclic covalent fragment library with improved reactivity and MurA inhibitory potency. Quantum chemical reaction barrier calculations, GSH (L-glutathione) reactivity assay, and thrombin counter screen were also used to demonstrate and explain the improved reactivity and selectivity of the N-methylated heterocycles and to compare the two generations of heterocyclic electrophiles.
Language:
English
Keywords:
covalent inhibitor
,
heterocyclic electrophiles
,
cysteine labelling
,
quaternization
,
MurA
Work type:
Article
Typology:
1.01 - Original Scientific Article
Organization:
FFA - Faculty of Pharmacy
Publication status:
Published
Publication version:
Version of Record
Year:
2022
Number of pages:
10 str.
Numbering:
Vol. 15, iss. 12, art. 1484
PID:
20.500.12556/RUL-142958
UDC:
615.4:54:615.28
ISSN on article:
1424-8247
DOI:
10.3390/ph15121484
COBISS.SI-ID:
132462339
Publication date in RUL:
06.12.2022
Views:
995
Downloads:
67
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Record is a part of a journal
Title:
Pharmaceuticals
Shortened title:
Pharmaceuticals
Publisher:
MDPI
ISSN:
1424-8247
COBISS.SI-ID:
517582617
Licences
License:
CC BY 4.0, Creative Commons Attribution 4.0 International
Link:
http://creativecommons.org/licenses/by/4.0/
Description:
This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.
Secondary language
Language:
Slovenian
Keywords:
kovalentni inhibitor
,
heterociklični elektrofili
,
označevanje cisteina
,
kvaternizacija
,
MurA
Projects
Funder:
ARRS - Slovenian Research Agency
Project number:
N1-0169-2021
Name:
Kovalentni pristop k boju proti bakterijski rezistenci
Funder:
ARRS - Slovenian Research Agency
Project number:
J1-2484-2020
Name:
Razvoj protibakteriskih učinkovin z delovanjem na validirane tarče v biosintezi peptidoglikana
Funder:
EC - European Commission
Funding programme:
European Commission
Project number:
675899
Name:
FRAGments training NETwork
Acronym:
FRAGNET
Funder:
Other - Other funder or multiple funders
Funding programme:
National Research Development and Innovation Office
Project number:
SNN-13533
Funder:
Other - Other funder or multiple funders
Funding programme:
National Research Development and Innovation Office
Project number:
SNN_17 125496
Name:
2018-2.1.11-TÉT-SI-2018-00005
Funder:
Other - Other funder or multiple funders
Funding programme:
National Research Development and Innovation Office
Project number:
PD124598
Funder:
Other - Other funder or multiple funders
Funding programme:
National Research Development and Innovation Office
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