Identification of novel serotonin 2C receptor ligands by sequential virtual screening
- Identification of novel serotonin 2C receptor ligands by sequential virtual screening
- 아시프; 추현아; 조용서; 박우규; 배애님
- 5-HT2c; serotonin; obesity; virtual screening; Agonist
- Issue Date
- Bioorganic & medicinal chemistry
- VOL 17, NO 13, 4559-4568
- Pharmacophore modelling, docking and virtual screening have become important tool in drug discovery
process. Serotonin 2C (5-HT2C) 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-HT2C 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 IC50 of 20.1 nM. Similarity
search of this hit compound resulted more active ligand with 7.8 nM activity.
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