Article Dans Une Revue Journal of Chemical Information and Modeling Année : 2005

Molecular Modeling Studies Focused on 5-HT 7 versus 5-HT 1A Selectivity. Discovery of Novel Phenylpyrrole Derivatives with High Affinity for 5-HT 7 Receptors

Résumé

The present study discusses the well-known 5-HT7/5-HT1A selectivity issue through a new series of phenylpyrrole derivatives. The first hits emerged from a virtual screening performed on a chemolibrary. Further study led to an optimization of a preliminary 5-HT7 pharmacophore model. The importance of each pharmacophoric feature is confirmed, but these characteristics have to be coupled to geometric constraints in order to achieve a 5-HT7 selectivity. Indeed, 5-HT1A affinity probably arises from extended conformations, whereas a bent one appears to be best suited for 5-HT7 selectivity.

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hal-05481695 , version 1 (01-03-2026)

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Alban Lepailleur, Ronan Bureau, Magalie Paillet-Loilier, Frédéric Fabis, Nicolas Saettel, et al.. Molecular Modeling Studies Focused on 5-HT 7 versus 5-HT 1A Selectivity. Discovery of Novel Phenylpyrrole Derivatives with High Affinity for 5-HT 7 Receptors. Journal of Chemical Information and Modeling, 2005, 45 (4), pp.1075-1081. ⟨10.1021/ci050045p⟩. ⟨hal-05481695⟩
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