5-hydroxytryptamine receptors (serotonin receptors , 5-HT receptors) are a group of G protein-coupled receptors (GPCRs) and ligand-gated ion channels found in the central and peripheral nervous systems [1, 2]. They mediate both excitatory and inhibitory neurotransmission. The serotonin receptors are activated by the neurotransmitter serotonin, which acts as their natural ligand.

The serotonergic system is a target of many widely prescribed drugs including atypical anti-psychotics, anti-migraine medications, anxiolytics and anti-depressants [3]. However, clinical use of several serotonergic drugs caused unexpected side effects arising from off-target interactions with 5-HT receptor subtypes [4-6].

OTAVAchemicals offers 5-HT_1B Receptor Targeted Library (558 compounds in total) designed with receptor-based virtual screening of pre-filtered compound library* docked in orthosteric and extended pockets of the 5-HT_1B ligand binding site. The library is specifically targeted towards 5-HT_1B receptor in such a way to minimize cross-reactivity with 5-HT_2B receptor. This has been achieved by inspection of active site’s critical structural determinants for ligand recognition, validation of reference set of 26 known 5-HT antagonists and exclusion of predicted 5-HT_2B binders from the final set of compounds by similarity analysis and docking score cut-off filtering. This library provides an excellent basis for designing subtype-selective serotonergic drugs.

* for increasing the potential for BBB penetration, the library falls into the following physicochemical property ranges: nHD < 3; PSA < 90; MolWeight < 450; CLogP 2-5; LogD 2-5

The summary of the OTAVAchemicals 5-HT_1B Receptor Targeted Library characteristics:

Compound in 5-HT_1B ligand binding site. Complex obtained with flexible docking.

1. Hoyer D, Clarke DE, Fozard JR, Hartig PR, Martin GR, Mylecharane EJ, Saxena PR, Humphrey PP (1994). "International Union of Pharmacology classification of receptors for 5-hydroxytryptamine (Serotonin)". Pharmacol. Rev. 46 (2): 157–203. PMID 7938165.
2. Frazer A, Hensler JG (1999). "Chapter 13: Serotonin Receptors". In Siegel GJ, Agranoff BW, Albers RW, Fisher SK, Uhler MD, editors. Basic Neurochemistry: Molecular, Cellular, and Medical Aspects. Philadelphia: Lippincott-Raven. pp. 263–292. ISBN 0-397-51820-X. Retrieved 2008-04-11.
3. M. Berger, J. A. Gray, B. L. Roth, The expanded biology of serotonin. Annu. Rev. Med. 60, 355 (2009). doi:10.1146/annurev.med.60.042307.110802.
4. B. L. Roth, D. J. Sheffler, W. K. Kroeze, Magic shotguns versus mag-ic bullets: Selectively non-selective drugs for mood disorders and schizophrenia. Nat. Rev. Drug Discov. 3, 353 (2004). doi:10.1038/nrd1346 Medline.
5. J. Besnard et al., Automated design of ligands to polypharmacological profiles. Nature 492, 215 (2012). doi:10.1038/nature11691 Medline
6. B. L. Roth, Drugs and valvular heart disease. N. Engl. J. Med. 356, 6 (2007). doi:10.1056/NEJMp068265 Medline.

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