Exploring Binding Properties of Agonists Interacting with a delta-Opioid Receptor. (Articolo in rivista)

Type
Label
  • Exploring Binding Properties of Agonists Interacting with a delta-Opioid Receptor. (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1371/journal.pone.0052633 (literal)
Alternative label
  • Francesca Collu, Matteo Ceccarelli, and Paolo Ruggerone (2012)
    Exploring Binding Properties of Agonists Interacting with a delta-Opioid Receptor.
    in PloS one; Public Library of Science, San Francisco (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Francesca Collu, Matteo Ceccarelli, and Paolo Ruggerone (literal)
Pagina inizio
  • e52633 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 7 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 12 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 12 (literal)
Note
  • PubMe (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Fisica, Universita` degli Studi di Cagliari, Monserrato, Italy, 2 Dipartimento di Fisica, Universita` degli Studi di Cagliari, Monserrato, Italy (literal)
Titolo
  • Exploring Binding Properties of Agonists Interacting with a delta-Opioid Receptor. (literal)
Abstract
  • Ligand-receptor interactions are at the basis of the mediation of our physiological responses to a large variety of ligands, such as hormones, neurotransmitters and environmental stimulants, and their tuning represents the goal of a large variety of therapies. Several molecular details of these interactions are still largely unknown. In an effort to shed some light on this important issue, we performed a computational study on the interaction of two related compounds differing by a single methyl group (clozapine and desmethylclozapine) with a d-opioid receptor. According to experiments, desmethylclozapine is more active than clozapine, providing a system well suited for a comparative study. We investigated stable configurations of the two drugs inside the receptor by simulating their escape routes by molecular dynamics simulations. Our results point out that the action of the compounds might be related to the spatial and temporal distribution of the affinity sites they visit during their permanency. Moreover, no particularly pronounced structural perturbations of the receptor were detected during the simulations, reinforcing the idea of a strong dynamical character of the interaction process, with an important role played by the solvent in addition. (literal)
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