Structure-Based Virtual Screening: Identification of Novel CB2 Receptor Ligands

Title: Structure-Based Virtual Screening: Identification of Novel CB2 Receptor Ligands

Volume: 4 Issue: 1

Author(s): Tiziano Tuccinardi, Maria Grazia Cascio, Vincenzo Di Marzo, Clementina Manera, Gabriella Ortore, Giuseppe Saccomanni and Adriano Martinelli

Affiliation:

Keywords: Cannabinoid receptor, CB2, Docking, Virtual screening

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.

Cite this article as:

Tuccinardi Tiziano, Grazia Cascio Maria, Di Marzo Vincenzo, Manera Clementina, Ortore Gabriella, Saccomanni Giuseppe and Martinelli Adriano, Structure-Based Virtual Screening: Identification of Novel CB2 Receptor Ligands, Letters in Drug Design & Discovery 2007; 4 (1) . https://dx.doi.org/10.2174/157018007778992829