Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations
Δημιουργός/Συγγραφέας:	Tzoupis, Haralambos Leonis, Georgios Durdagi, Serdar Mouchlis, Varnavas [EL] Μαυρομούστακος, Θωμάς[EN] Mavromoustakos, Thomas [EL] Παπαδόπουλος, Μάνθος Γ.[EN] Papadopoulos, Manthos G.
Εκδότης:	Springer
Τόπος έκδοσης:	Dordrecht
Ημερομηνία:	2011-10
Γλώσσα:	Αγγλικά
ISSN:	0920-654X
DOI:	10.1007/s10822-011-9475-4
Περίληψη:	The objectives of this study include the design of a series of novel fullerene-based inhibitors for HIV-1 protease (HIV-1 PR), by employing two strategies that can also be applied to the design of inhibitors for any other target. Additionally, the interactions which contribute to the observed exceptionally high binding free energies were analyzed. In particular, we investigated: (1) hydrogen bonding (H-bond) interactions between specific fullerene derivatives and the protease, (2) the regions of HIV-1 PR that play a significant role in binding, (3) protease changes upon binding and (4) various contributions to the binding free energy, in order to identify the most significant of them. This study has been performed by employing a docking technique, two 3D-QSAR models, molecular dynamics (MD) simulations and the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method. Our computed binding free energies are in satisfactory agreement with the experimental results. The suitability of specific fullerene derivatives as drug candidates was further enhanced, after ADMET (absorption, distribution, metabolism, excretion and toxicity) properties have been estimated to be promising. The outcomes of this study revealed important protein-ligand interaction patterns that may lead towards the development of novel, potent HIV-1 PR inhibitors.
Τίτλος πηγής δημοσίευσης:	Journal of Computer-aided Molecular Design (merged with Perspectives in Drug Discovery and Design)
Τόμος/Κεφάλαιο:	25
Τεύχος:	10
Σελίδες:	959-976
Θεματική Κατηγορία:	[EL] Βιολογία (Γενικά)[EN] Biology (General) [EL] Φυσική[EN] Physics [EL] Ηλεκτρονικοί υπολογιστές. Επιστήμη των υπολογιστών[EN] Electronic computers. Computer science
Λέξεις-Κλειδιά:	HIV-1 PR QSAR Molecular dynamics MM-PBSA Fullerenes Biophysics Computer Science, Interdisciplinary Applications
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
EU Grant identifier:	info:eu-repo/grantAgreement/EC/FP7/245866
Κάτοχος πνευματικών δικαιωμάτων:	© SPRINGER
Ηλεκτρονική διεύθυνση περιοδικού (link) :	http://www.springerlink.com/openurl.asp?genre=journal&issn=0920-654X
ΙΒΦΧΒ: αρχειακή συλλογή:	Ινστιτούτο Οργανικής και Φαρμακευτικής Χημείας (ΙΟΦΧ) (έως 2012)
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο