Παρακαλώ χρησιμοποιήστε αυτό το αναγνωριστικό για να παραπέμψετε ή να δημιουργήσετε σύνδεσμο προς αυτό το τεκμήριο:
https://hdl.handle.net/123456789/867| Τύπος: | Αναρτημένη ανακοίνωση (poster) |
| Τίτλος: | Exploring the binding mode of new selective A3 adenosine receptor antagonists using molecular dynamics simulations and MM-PBSA calculations |
| Συγγραφέας: | [EL] Βροντάκη, Ελένη[EN] Vrontaki, Eleni [EL] Λαγαριάς, Παναγιώτης[EN] Lagarias, Panagiotis [EL] Σταμάτης, Δημήτριος[EN] Stamatis, Dimitrios [EL] Κολοκούρης, Αντώνιος[EN] Kolokouris, Antonios |
| Ημερομηνία: | 17/09/2018 |
| Περίληψη: | Pharmaceutical companies and academic research laboratories are involved in intense efforts to develop selective antagonists for each adenosine receptor (AR)subtype for a possible “soft” treatment of different diseases. Previously, an in silico virtual screening (VS) of 14,400 compounds of Maybridge database against the X-ray structure of A2AR had been explored using a combination of structure-based and ligand-based procedures. Out of the eight selected and tested in four AR subtypes by radioligand binding assays compounds, five had been found positive hits. In the present study, six new molecules were selected from the e-molecules search engine based on the structural similarity of compound 5, a carbonyloxycarboximidamide that identified as a good binder toA3R from VS pipeline. The compounds were purchased and the testing results showed that all are binders to A3R with weak to potent antagonistic activity. Molecular docking calculations and molecular dynamics (MD) simulations of ligands against ARs were employed in order to allow the prediction of stable and unstable complexes which agree with the experimental results, and provide clues about the compounds’ binding mode into ARs. Furthermore, Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) calculations were performed in order to calculate the binding free energies and to in silico quantitatively estimate the experimental binding affinities of compounds to A3AR. |
| Γλώσσα: | Αγγλικά |
| Τόπος δημοσίευσης: | Thessaloniki, Greece |
| Σελίδες: | 1 |
| Θεματική κατηγορία: | [EL] Άλλες Ιατρικές Επιστήμες[EN] Other Medical Sciences |
| Λέξεις-κλειδιά: | Adenosine receptors; binding free energy; MM-PBSA calculations; Molecular Dynamics; carbonyloxycarboximidamide derivatives |
| Κάτοχος πνευματικών δικαιωμάτων: | © by the author(s) |
| Όνομα εκδήλωσης: | 22nd EuroQSAR – 22nd European Symposium on Quantitative Structure-Activity Relationships, Translational and Health Informatics: Implications for Drug Discovery |
| Τοποθεσία εκδήλωσης: | Thessaloniki, Greece |
| Ημ/νία έναρξης εκδήλωσης: | 16/09/2018 |
| Ημ/νία λήξης εκδήλωσης: | 20/09/2018 |
| Σημειώσεις: | PP043 in 22nd EuroQSAR – 22nd European Symposium on Quantitative Structure-Activity Relationships This research is implemented through IKY scholarships programme and cofinanced by the European Union (European Social Fund - ESF) and Greek national funds through the action entitled “Reinforcement of Postdoctoral Researchers”, in the framework of the Operational Programme “Human Resources Development Program, Education and Lifelong Learning” of the National Strategic Reference Framework (NSRF) 2014 – 2020. |
| Εμφανίζεται στις συλλογές: | Μεταδιδακτορικοί ερευνητές |
Αρχεία σε αυτό το τεκμήριο:
| Αρχείο | Περιγραφή | Σελίδες | Μέγεθος | Μορφότυπος | Έκδοση | Άδεια | |
|---|---|---|---|---|---|---|---|
| Poster_Vrontaki_22ndEuroQSAR_new.pdf | PP043 in 22nd EuroQSAR – 22nd European Symposium on Quantitative Structure-Activity Relationships, Translational and Health Informatics: Implications for Drug Discovery, Thessaloniki, Greece, September 16-20, 2018 | 1.07 MB | Adobe PDF | - |  | Δείτε/ανοίξτε |