Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Synthesis of New N,N'-Diarylureas and Their Theoretical Study as Cannabinoid-1 Receptor Inhibitors
Δημιουργός/Συγγραφέας:	Tsemperlidou, Eirini Georgiou, Nikitas [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Karousis, Nikolaos Varvounis, George
Ημερομηνία:	2025-08
Γλώσσα:	Αγγλικά
ISSN:	2192-6506 2192-6506
DOI:	10.1002/cplu.202500270
Άλλο:	40509977
Περίληψη:	A series of new N,N'-diarylureas is reported as potential cannabinoid-1 (CB-1) receptor inhibitors. The synthesis of the new N,N'-diarylureas is achieved from the reaction of two substituted anilines with the aid of triphosgene. One aniline carries a pyrazol-1-yl or 1H-1,2,3-triazolyl or 2H-1,2,3-triazolyl propan-2-one group at position-3, while the other aniline is substituted by fluoro, bromo, methoxy, cyano, morpholino, or 4-methyl-2-nitro groups. All new compounds are investigated through density functional theory calculations, molecular docking, and molecular dynamics simulations, showing a strong ability to bind to the orthosteric pocket of the CB-1 receptor and to the allosteric position when CB1 is in complex with agonist AM841. The binding is comparable to that of the well-known CB-1 inhibitor PSNBAM-1. Especially, 1-{3-[2-(1H-pyrazol-1-yl)acetyl]phenyl}-3-(4-methyl-3-nitrophenyl)urea presents better theoretical results than PSNBAM-1.
Τίτλος πηγής δημοσίευσης:	ChemPlusChem
Τόμος/Κεφάλαιο:	90
Τεύχος:	8
Θεματική Κατηγορία:	[EL] Οργανική χημεία[EN] Organic chemistry [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	cannabinoid receptors density functional theory molecular docking molecular dynamics pyrazolo‐based diaryl ureas triazolo‐based diaryl ureas
Κάτοχος πνευματικών δικαιωμάτων:	© 2025 The Author(s). ChemPlusChem published by Wiley-VCH GmbH
Όροι και προϋποθέσεις δικαιωμάτων:	This is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1002/cplu.202500270
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο