• Bioorg. Med. Chem. · Jul 2009

    Identification of novel serotonin 2C receptor ligands by sequential virtual screening.

    • Asif Ahmed, Hyunah Choo, Yong Seo Cho, Woo-Kyu Park, and Ae Nim Pae.
    • Center for Chemoinformatics Research, Life Sciences Division, Korea Institute of Science and Technology, Cheongryang, Seoul, South Korea.
    • Bioorg. Med. Chem. 2009 Jul 1; 17 (13): 4559-68.

    AbstractPharmacophore modelling, docking and virtual screening have become important tool in drug discovery process. Serotonin 2C (5-HT(2C)) receptor ligands have got major attention for their therapeutic uses as antidepressant and anorectic agents. Two step pharmacophore and docking based virtual screening was done using 5-HT(2C) agonists. Two common feature pharmacophore directed virtual hits had submicromolar activity. Refined pharmacophore with excluded volumes was constructed and combined with homology model based docking. Best hit from this virtual screening showed IC(50) of 20.1 nM. Similarity search of this hit compound resulted more active ligand with 7.8 nM activity.

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