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Fragment-sized thiazoles in fragment-based drug discovery campaigns : friend or foe?Proj, Matic ...Thiazoles exhibit a wide range of biological activities and therefore represent useful and attractive building blocks. To evaluate their usefulness and pinpoint their liabilities in fragment ... screening campaigns, we assembled a focused library of 49 fragment-sized thiazoles and thiadiazoles with various substituents, namely amines, bromides, carboxylic acids, and nitriles. The library was profiled in a cascade of biochemical inhibition assays, redox activity, thiol reactivity, and stability assays. Our study indicates that when thiazole derivatives are identified as screening hits, their reactivity should be carefully addressed and correlated with specific on-target engagement. Importantly, nonspecific inhibition should be excluded using experimental approaches and in silico predictions. To help with validation of hits identified in fragment screening campaigns, we can apply our high-throughput profiling workflow to focus on the most tractable compounds with a clear mechanism of action.Source: ACS Medicinal Chemistry Letters. - ISSN 1948-5875 (Vol. 13, iss. 12, 2022, str. 1905–1910)Type of material - article, component part ; adult, seriousPublish date - 2022Language - englishCOBISS.SI-ID - 130706947
Author
Proj, Matic |
Hrast, Martina |
Knez, Damijan, farmacevt |
Bozovičar, Krištof |
Grabrijan, Katarina |
Meden, Anže |
Gobec, Stanislav, 1970- |
Frlan, Rok
Topics
Tiazoli |
Farmacevtska kemija |
thiazoles |
hit profiling |
promiscuous compounds |
frequent hitters |
privileged scaffolds |
fragments |
hit profiliranje |
promiskuitetne spojine |
pogosti napadalci |
privilegirani odri |
fragmenti
Author | Proj, Matic ... |
Title | Fragment-sized thiazoles in fragment-based drug discovery campaigns : friend or foe? |
Publication date | |
COBISS.SI-ID | 130706947 |
Publication version in repository | Publisher's version |
Publication licence | Creative Commons Attribution 4.0 International |
Embargo | Immediate publication for public |
Project(s) from which the publication was funded
Title | Acronym | Project ID | Funder |
---|---|---|---|
Farmacevtska kemija: načrtovanje, sinteza in vrednotenje učinkovin | P1-0208-2022 |
Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije |
|
Razvoj protibakteriskih učinkovin z delovanjem na validirane tarče v biosintezi peptidoglikana | J1-2484-2020 |
Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije |
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https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00429 |
https://repozitorij.uni-lj.si/IzpisGradiva.php?id=143239 |
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Proj, Matic | 52376 |
Hrast, Martina | 32036 |
Knez, Damijan, farmacevt | 36438 |
Bozovičar, Krištof | 53738 |
Grabrijan, Katarina | 50814 |
Meden, Anže | 53584 |
Gobec, Stanislav, 1970- | 15284 |
Frlan, Rok | 26512 |
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