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

Tiziano      Tuccinardi; Maria      Grazia Cascio; Vincenzo      Di Marzo; Clementina      Manera; Gabriella      Ortore; Giuseppe      Saccomanni; Adriano      Martinelli

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.

Keywords: Cannabinoid receptor, CB2, Docking, Virtual screening

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Letters in Drug Design & Discovery

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

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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.

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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