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A Virtual Screening Study of the 18 kDa Translocator Protein using Pharmacophore Models Combined with 3D‐QSAR Studies
Author(s) -
Tuccinardi Tiziano,
Taliani Sabrina,
Bellandi Marusca,
Da Settimo Federico,
Da Pozzo Eleonora,
Martini Claudia,
Martinelli Adriano
Publication year - 2009
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200900254
Subject(s) - pharmacophore , translocator protein , virtual screening , quantitative structure–activity relationship , ligand (biochemistry) , chemistry , computational biology , stereochemistry , biology , biochemistry , receptor , neuroinflammation , immunology , inflammation
In the present study, we considered various pharmacophore hypotheses for TSPO ligands and an optimal one was selected on the basis of 3D‐QSAR studies. This hypothesis was used in a ligand‐based virtual screening study on the Maybridge database with the aim of identifying new TSPO ligands. Binding assays revealed that all selected compounds displayed TSPO affinity at 10 μ M , and among them two compounds exhibited sub‐micromolar K i values. These results validated our applied methodologies, and the two compounds with sub‐micromolar affinity could be used as interesting leads for the development of new active TSPO ligands.