Molecular dynamics simulations of the rat m3-muscarinic seven-helix-bundle receptor models were performed on the free, agonist-bound and antagonist-bound forms. A comparative structural/dynamics analysis was performed in order to explain the perturbations induced by the functionally different ligands when binding to their target receptor. Theoretical quantitative structure-activity relationship models were developed; a good correlation was obtained between the interaction energies of the minimized average ligand-receptor complexes and the pharmacological affinities of the considered ligands. The consistency obtained between the structural rearrangement of the transmembrane seven-helix-bundle models considered and the experimental pharmacological efficacies and affinities of the ligands constitutes an important validation of the 3-D models proposed and allows the inference of the mechanism of ligand-induced or mutation-induced receptor activation at the molecular level.
Molecular dynamics simulations of m3-muscarinic receptor activation and QSAR analysis / Fanelli, Francesca; Menziani, Maria Cristina; DE BENEDETTI, Pier Giuseppe. - In: BIOORGANIC & MEDICINAL CHEMISTRY. - ISSN 0968-0896. - ELETTRONICO. - 3(1995), pp. 1465-1477. [10.1016/0968-0896(95)00131-Y]
Data di pubblicazione: | 1995 | |
Titolo: | Molecular dynamics simulations of m3-muscarinic receptor activation and QSAR analysis | |
Autore/i: | Fanelli, Francesca; Menziani, Maria Cristina; DE BENEDETTI, Pier Giuseppe | |
Autore/i UNIMORE: | ||
Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/0968-0896(95)00131-Y | |
Rivista: | ||
Volume: | 3 | |
Pagina iniziale: | 1465 | |
Pagina finale: | 1477 | |
Codice identificativo ISI: | WOS:A1995TH84300007 | |
Codice identificativo Scopus: | 2-s2.0-0028895046 | |
Codice identificativo Pubmed: | 8634826 | |
Citazione: | Molecular dynamics simulations of m3-muscarinic receptor activation and QSAR analysis / Fanelli, Francesca; Menziani, Maria Cristina; DE BENEDETTI, Pier Giuseppe. - In: BIOORGANIC & MEDICINAL CHEMISTRY. - ISSN 0968-0896. - ELETTRONICO. - 3(1995), pp. 1465-1477. [10.1016/0968-0896(95)00131-Y] | |
Tipologia | Articolo su rivista |
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