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Synthesis, biological activity, and molecular modeling of selective 5-HT(2C/2B) receptor antagonists.

Forbes, IT; Dabbs, S; Duckworth, DM; Ham, P; Jones, GE; King, FD; Saunders, DV; (1996) Synthesis, biological activity, and molecular modeling of selective 5-HT(2C/2B) receptor antagonists. J Med Chem , 39 (25) pp. 4966-4977. 10.1021/jm960571v.

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Abstract

The synthesis and biological activity are reported for a series of analogues of the previously published indole urea 2 (SB-206553), designed to probe the 5-HT(2C) receptor binding site. Small molecule modeling studies have been used to define a region in space which is allowed at the 5-HT(2C) receptor but disallowed at the 5-HT(2A) receptor. In a complementary approach, docking of 2 into our model of the 5-HT(2C) receptor has allowed us to propose a novel primary binding interaction for this series of diaryl ureas, involving a potential double hydrogen-bonding interaction between the urea carbonyl oxygen of the ligand and two serine residues in the receptor. The difference of two valine residues in the 5-HT(2C) receptor for leucine residues in the 5-HT(2A) receptor is believed to account for the observed 5-HT(2C)/5-HT(2A) selectivity with 2.

Type: Article
Title: Synthesis, biological activity, and molecular modeling of selective 5-HT(2C/2B) receptor antagonists.
Location: UNITED STATES
DOI: 10.1021/jm960571v
Keywords: Animals, Frontal Lobe, In Vitro Techniques, Indoles, Magnetic Resonance Spectroscopy, Models, Molecular, Pyridines, Radioligand Assay, Rats, Serotonin Antagonists
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/1373419
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