| Title : Design of novel alpha7-subtype-preferring nicotinic acetylcholine receptor agonists: application of docking and MM-PBSA computational approaches, synthetic and pharmacological studies - Grazioso_2009_Bioorg.Med.Chem.Lett_19_6353 |
| Author(s) : Grazioso G , Pome DY , Matera C , Frigerio F , Pucci L , Gotti C , Dallanoce C , De Amici M |
| Ref : Bioorganic & Medicinal Chemistry Lett , 19 :6353 , 2009 |
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Abstract :
In the search for nicotinic acetylcholine receptor (nAChRs) agonists with a selective affinity for the homomeric alpha7 channels, we carried out the virtual screening of a test set of potential nicotinic ligands, and adopted a simplified MM-PBSA approach to estimate their relative binding free energy values. By means of this procedure, previously validated by a training set of compounds, we reached a realistic compromise between computational accuracy and calculation rate, and singled out a small group of novel structurally related derivatives characterized by a promising theoretical affinity for the alpha7 subtype. Among them, five new compounds were synthesized and assayed in binding experiments at neuronal alpha7 as well as alpha4beta2 nAChRs. |
| PubMedSearch : Grazioso_2009_Bioorg.Med.Chem.Lett_19_6353 |
| PubMedID: 19804970 |
Grazioso G, Pome DY, Matera C, Frigerio F, Pucci L, Gotti C, Dallanoce C, De Amici M (2009)
Design of novel alpha7-subtype-preferring nicotinic acetylcholine receptor agonists: application of docking and MM-PBSA computational approaches, synthetic and pharmacological studies
Bioorganic & Medicinal Chemistry Lett
19 :6353
Grazioso G, Pome DY, Matera C, Frigerio F, Pucci L, Gotti C, Dallanoce C, De Amici M (2009)
Bioorganic & Medicinal Chemistry Lett
19 :6353