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Design of novel alpha7-subtype-preferring nicotinic acetylcholine receptor agonists: application of docking and MM-PBSA computational approaches, synthetic and pharmacological studies.

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.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Grazioso G,Pomè DY,Matera C,Frigerio F,Pucci L,Gotti C,Dallanoce C,De Amici M

doi

10.1016/j.bmcl.2009.09.073

subject

Has Abstract

pub_date

2009-11-15 00:00:00

pages

6353-7

issue

22

eissn

0960-894X

issn

1464-3405

pii

S0960-894X(09)01341-9

journal_volume

19

pub_type

杂志文章

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