Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Insights into AT1 Receptor Activation through AngII Binding Studies
Δημιουργός/Συγγραφέας:	Matsoukas M.-T. Potamitis C. Plotas P. Androutsou M.-E. Agelis G. Matsoukas J. [EL] Ζουμπουλάκης, Παναγιώτης[EN] Zoumpoulakis, Panagiotis
Ημερομηνία:	2013
Γλώσσα:	Αγγλικά
ISSN:	1549-9596
DOI:	10.1021/ci4003014
Άλλο:	PubMed ID: 24053563
Περίληψη:	This study investigates the binding of angiotensin II (AngII) to the angiotensin II type 1 receptor (AT1R), taking into consideration several known activation elements that have been observed for G-protein-coupled receptors (GPCRs). In order to determine the crucial interactions of AngII upon binding, several MD simulations were implemented using AngII conformations derived from experimental data (NMR ROEs) and in silico flexible docking methodologies. An additional goal was to simulate the induced activation mechanism and examine the already known structural rearrangements of GPCRs upon activation. Performing MD simulations to the AT1R - AngII - lipids complex, a series of dynamic changes in the topology of AngII and the intracellular part of the receptor were observed. Overall, the present study proposes a complete binding profile of AngII to the AT1R, as well as the key transitional elements of the receptor and the agonist peptide upon activation through NMR and in silico studies.
Τίτλος πηγής δημοσίευσης:	Journal of Chemical Information and Modeling
Τόμος/Κεφάλαιο:	53
Τεύχος:	11
Σελίδες:	2798-2811
Θεματική Κατηγορία:	[EL] Φαρμακευτική χημεία[EN] Pharmaceutical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2013 American Chemical Society.
Σημειώσεις:	Seventh Framework Programme, FP7: 245866
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο