Molecular Dynamics of Complexes of Atosiban with Neurohypophyseal Receptors in the Fully Hydrated Phospholipid Bilayer

Autor:	Jerzy Ciarkowski, Robert Meadows, Magdalena J. Ślusarz, Jerzy Trojnar, Rafał Ślusarz
Rok vydání:	2004
Předmět:	Vasopressin Stereochemistry Chemistry Organic Chemistry Atosiban Computer Science Applications Molecular dynamics Oxytocin Docking (molecular) Drug Discovery medicine lipids (amino acids peptides and proteins) Lipid bilayer Receptor medicine.drug G protein-coupled receptor
Zdroj:	QSAR & Combinatorial Science. 23:536-545
ISSN:	1611-0218 1611-020X
Popis:	The aim of our research was to get insight into the molecular mechanism of binding atosiban, a strong selective oxytocin (OT) antagonist by OT receptor (OTR) versus vasopressin V1a and V2 receptors (VlaR and V2R, respectively). The docking of ligand and interaction with receptor are dynamic events and Molecular Dynamics (MD) seems to be a proper tool for studying the mentioned processes. Therefore we describe MD of three pairs of atosiban-receptor complexes, two complexes per each receptor, conducted in the fully hydrated 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline lipid bilayer, simulating G protein-coupled receptors environment. We confirmed strong and specific binding of atosiban in OTR and a weaker binding of it in VlaR, on the contrary to its less specific binding in V2R, in the agreement with our preliminary results [Slusarz et al. 2003].
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::60354117d2d43b84d93fa6db65e686b2 https://doi.org/10.1002/qsar.200430888 Zobrazit plný text záznamu Plný text