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. 2015 May 1;25(9):1827-30.
doi: 10.1016/j.bmcl.2015.03.049. Epub 2015 Mar 24.

Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands

Sabina Smusz  1 , Rafał Kurczab  2 , Grzegorz Satała  2 , Andrzej J Bojarski  3
Affiliations

Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands

Sabina Smusz et al. Bioorg Med Chem Lett. .

Abstract

Virtual screening towards the search of new 5-HT6R ligands was carried out with three different fingerprints used for molecules representation. Two structurally new compounds were found to be characterized by a significant 5-HT6R activity (Ki of 119 and 670 nM). The compounds do not possess a positive ionizable group in their structures and therefore they belong to the group of atypical, non-basic 5-HT6R ligands. The obtained hits were proved to fit well in the 5-HT6R binding cavity by docking and molecular dynamic simulation experiments. Moreover, an in silico evaluation of the ADMET properties of these compounds predicted their drug-like character.

Keywords: Fingerprint-based consensus; Serotonin receptor 5-HT(6); Support vector machines; Virtual screening.

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