In this paper, a preliminary structure-based virtual screening study was developed, using AUTODOCK 3.0 program and our previously published CB2 receptor model, in order to further evaluate its reliability. Starting from the Maybridge database, four compounds were tested for their CB2 affinity and three of them showed Ki values of 7.8-8.0 μM. The results obtained confirmed the reliability of the CB2 receptor model, encouraging the application of larger virtual screening studies, and furthermore the three screened ligands could be used as interesting leads for the development of new active CB2 ligands.
Structure-based virtual screening: Identification of novel CB2 receptor ligands
TUCCINARDI, TIZIANO;MANERA, CLEMENTINA;ORTORE, GABRIELLA MARIA PIA;SACCOMANNI, GIUSEPPE;MARTINELLI, ADRIANO
2007-01-01
Abstract
In this paper, a preliminary structure-based virtual screening study was developed, using AUTODOCK 3.0 program and our previously published CB2 receptor model, in order to further evaluate its reliability. Starting from the Maybridge database, four compounds were tested for their CB2 affinity and three of them showed Ki values of 7.8-8.0 μM. The results obtained confirmed the reliability of the CB2 receptor model, encouraging the application of larger virtual screening studies, and furthermore the three screened ligands could be used as interesting leads for the development of new active CB2 ligands.File in questo prodotto:
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