A Virtual Screening Study of the 18 kDa Translocator Protein using Pharmacophore Models Combined with 3D‐QSAR Studies |
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| Authors: | Tiziano Tuccinardi Sabrina Taliani Marusca Bellandi Federico Da Settimo Eleonora Da Pozzo Claudia Martini Adriano Martinelli |
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| Affiliation: | 1. Dipartimento di Scienze Farmaceutiche, Università di Pisa via Bonanno 6, 56126 Pisa (Italy), Fax: (+39)?050‐2219605;2. Dipartimento di Psichiatria, Neurobiologia, Farmacologia e Biotecnologie, Università di Pisa, via Bonanno 6, 56126 Pisa (Italy) |
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| Abstract: | 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 μM , and among them two compounds exhibited sub‐micromolar Ki 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. |
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| Keywords: | drug discovery medicinal chemistry TSPO virtual screening |
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