A set of experimentally validated decoys for the human CC chemokine receptor 7 (CCR7) obtained by virtual screening

Proj, Matic (avtor), De Jonghe, Steven (avtor), Van Loy, Tom (avtor), Jukič, Marko (avtor), Meden, Anže (avtor), Ciber, Luka (avtor), Podlipnik, Črtomir (avtor), Grošelj, Uroš (avtor), Konc, Janez (avtor), Schols, Dominique (avtor), Gobec, Stanislav (avtor)

We present a state-of-the-art virtual screening workflow aiming at the identification of novel CC chemokine receptor 7 (CCR7) antagonists. Although CCR7 is associated with a variety of human diseases, such as immunological disorders, inflammatory diseases, and cancer, this target is underexplored in drug discovery and there are no potent and selective CCR7 small molecule antagonists available today. Therefore, computer-aided ligand-based, structure-based, and joint virtual screening campaigns were performed. Hits from these virtual screenings were tested in a CCL19-induced calcium signaling assay. After careful evaluation, none of the in silico hits were confirmed to have an antagonistic effect on CCR7. Hence, we report here a valuable set of 287 inactive compounds that can be used as experimentally validated decoys.

• Jezik: Angleški jezik
• Ključne besede: virtual screening, decoys, chemical library, computer-aided drug design, CCR7, GPCR
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FFA - Fakulteta za farmacijo ; FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2022
• Št. strani: 13 str.
• Številčenje: Vol. 13, art. 855653
• PID: 20.500.12556/RUL-145326
• UDK: 61+615
• ISSN pri članku: 1663-9812
• DOI: 10.3389/fphar.2022.855653
• COBISS.SI-ID: 101491459
• Datum objave v RUL: 17.04.2023

Gradivo je del revije

• Naslov: Frontiers in pharmacology
• Skrajšan naslov: Front Pharmacol
• Založnik: Frontiers Media
• ISSN: 1663-9812
• COBISS.SI-ID: 29551833

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: virtualno rešetanje, vabe, kemična knjižnica, računalniško podprto načrtovanje zdravil, kemokinski receptor, citokini

Projekti

• Financer: ARRS - Agencija za raziskovalno dejavnost Republike Slovenije
• Številka projekta: P1-0208
• Naslov: Farmacevtska kemija: načrtovanje, sinteza in vrednotenje učinkovin

• Financer: Drugi - Drug financer ali več financerjev
• Program financ.: CELSA