Fingerprint-based consensus virtual screening towards structurally new 5-HT6R ligands
作者： Sabina Smusz , Rafał Kurczab , Grzegorz Satała , Andrzej J. Bojarski
DOI: 10.1016/J.BMCL.2015.03.049
关键词: Combinatorial chemistry 、 Docking (molecular) 、 Chemistry 、 Virtual screening 、 In silico 、 Molecular dynamics 、 Stereochemistry 、 Molecule 、 Organic chemistry 、 Clinical biochemistry 、 Molecular medicine 、 Biochemistry 、 Molecular biology 、 Drug discovery 、 Pharmaceutical Science
摘要: Virtual screening towards the search of new 5-HT6R ligands was carried out with three different fingerprints used for molecules representation. Two structurally compounds were found to be characterized by a significant activity (Ki 119 and 670 nM). The do not possess positive ionizable group in their structures therefore they belong atypical, non-basic ligands. obtained hits proved fit well binding cavity docking molecular dynamic simulation experiments. Moreover, an silico evaluation ADMET properties these predicted drug-like character.
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