Convergent Modeling Strategies to Account for SAR on 3-aminopyridazines Binding to m 1 Muscarinic Receptor

Autor:	Nicolas Thevenin, Camille-Georges Wermuth, Philippe Bernard, Hélène Bourdon, Marcel Hibert
Rok vydání:	2000
Předmět:	Stereochemistry Chemistry Organic Chemistry M1 muscarinic receptor 3d model Catalysis Computer Science Applications Inorganic Chemistry Computational Theory and Mathematics Docking (molecular) Physical and Theoretical Chemistry Binding site Receptor G protein-coupled receptor
Zdroj:	Journal of Molecular Modeling. 6:637-647
ISSN:	0948-5023 1610-2940
DOI:	10.1007/s0089400060637
Popis:	The binding mode of 3-aminopyridazine analogues to the M1 muscarinic receptor has been studied by two complementary modeling strategies: the ”active analog” approach and direct docking into a 3D model of the receptor. Modeling combined with SAR study: (i) accounts for the contribution to binding of both hydrophilic (Asp311, Asn617) and hydrophobic residues; (ii) illustrates the subtlety of ligand-receptor binding; (iii) highlights a binding site domain that might be responsible to partial or full agonism.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e712449afbf597a59302087cf715ec19 https://doi.org/10.1007/s0089400060637 Zobrazit plný text záznamu Full text from SpringerLink