| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1370860 | Bioorganic & Medicinal Chemistry Letters | 2015 | 4 Pages |
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.
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Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Sabina Smusz, Rafał Kurczab, Grzegorz Satała, Andrzej J. Bojarski,