Archivio istituzionale della ricerca dell'Università degli Studi di Palermo
IRIS è il sistema di gestione integrata dei dati della ricerca (persone, pubblicazioni, progetti, attività) adottato dall’Università di Palermo, e ha lo scopo di raccogliere, conservare, documentare, e diffondere ad accesso aperto le informazioni relative alla produzione scientifica degli autori afferenti all’Ateneo.
EnglishBcl-2 proteins family members play several roles in tumoral proliferation: they inhibit proapoptotic activity during oncogenesis, support tumor cells survival, induce chemoresistance. The discovery of new small inhibitors of Bcl-xl represents a new frontier for cancer treatment. In this study, a 3D-QSAR pharmacophore model was developed, based on 42 biarylacylsulfonamides, and used to understand the structural factors affecting the inhibitory potency of these derivatives. Aromatic, negative charge, and hydrogen bond acceptor effects contribute to the inhibitory activity. The model was then employed as 3D search query to screen ZINC drug-like database in order to select new scaffolds. Finally six hits were identified. Docking study evidenced the capability of these compounds to interact with Bcl-xl receptor, and they were selected for further in vitro and in vivo assay studies.
Almerico, A., Tutone, M., & Lauria, A. (2010). 3D-QSAR Pharmacophore Modeling and in Silico Screening of new Bcl-xl Inhibitors. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2010(45), 4774-4782 [10.1016/j.ejmech.2010.07.042].
| Data di pubblicazione: | 2010 | |
| Titolo: | 3D-QSAR Pharmacophore Modeling and in Silico Screening of new Bcl-xl Inhibitors | |
| Autori: | ||
| Citazione: | Almerico, A., Tutone, M., & Lauria, A. (2010). 3D-QSAR Pharmacophore Modeling and in Silico Screening of new Bcl-xl Inhibitors. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2010(45), 4774-4782 [10.1016/j.ejmech.2010.07.042]. | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.ejmech.2010.07.042 | |
| Abstract: | Bcl-2 proteins family members play several roles in tumoral proliferation: they inhibit proapoptotic activity during oncogenesis, support tumor cells survival, induce chemoresistance. The discovery of new small inhibitors of Bcl-xl represents a new frontier for cancer treatment. In this study, a 3D-QSAR pharmacophore model was developed, based on 42 biarylacylsulfonamides, and used to understand the structural factors affecting the inhibitory potency of these derivatives. Aromatic, negative charge, and hydrogen bond acceptor effects contribute to the inhibitory activity. The model was then employed as 3D search query to screen ZINC drug-like database in order to select new scaffolds. Finally six hits were identified. Docking study evidenced the capability of these compounds to interact with Bcl-xl receptor, and they were selected for further in vitro and in vivo assay studies. | |
| Settore Scientifico Disciplinare: | Settore CHIM/08 - Chimica Farmaceutica | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| EJMC_2010.pdf | Articolo principale | N/A | Administrator Richiedi una copia |
Copyright © 2021