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https://hdl.handle.net/123456789/868| Τύπος: | Αναρτημένη ανακοίνωση (poster) |
| Τίτλος: | Structure-activity relationships of new selective adenosine receptor antagonists using molecular dynamics simulations |
| Συγγραφέας: | [EL] Σταμάτης, Δημήτριος[EN] Stamatis, Dimitrios [EL] Λαγαριάς, Παναγιώτης[EN] Lagarias, Panagiotis [EL] Βροντάκη, Ελένη[EN] Vrontaki, Eleni [EL] Μαυρομούστακος, Θωμάς[EN] Mavromoustakos, Thomas [EL] Κολοκούρης, Αντώνιος[EN] Kolokouris, Antonios |
| Ημερομηνία: | 01/11/2018 |
| Περίληψη: | Over the last decades, pharmaceutical companies and academic research laboratories are involved in an intense effort to develop selective modulators for each Adenosine Receptor (AR) subtype for a possible “soft” treatment of different diseases. Only in the last years, the antagonist-bound crystal structures of A1 and A2A ARs have been elucidated, paving the way towards efficient computer-based design of potent/selective AR antagonists. Previously, our group explored an in silico virtual screening (VS) of 14,400 compounds of Maybridge database against the X-ray structure of A2AR using a combination of ligand- and structure-based procedures. Our computational workflow allowed the identification of novel chemotypes for each receptor subtype that were evaluated by in vitro testing and confirmed as binders to A2A/A3, A1/A3, A1/A2A/A3 ARs, or A3AR with μΜ to low μΜ activity. Of particular interest were the 2-amino-thiophene-3-carboxamide (Class A) and the 3-amino-thiophene-2-carboxamide (Class B) derivatives (Figure 1). The analysis of Molecular Dynamics (MD) simulation results for the hits of two classes resulted in identification of stable and unstable AR-ligand complexes, in agreement with experimental data, as well as structural elements that could be responsible for activity and/or selectivity against each AR subtype. |
| Γλώσσα: | Αγγλικά |
| Τόπος δημοσίευσης: | Athens, Greece |
| Σελίδες: | 1 |
| Θεματική κατηγορία: | [EL] Άλλες Ιατρικές Επιστήμες[EN] Other Medical Sciences |
| Λέξεις-κλειδιά: | Structure-activity relationship; adenosine receptor antagonists; in silico virtual screening; molecular dynamics simulations; selectivity |
| Κάτοχος πνευματικών δικαιωμάτων: | © by the author(s) |
| Όνομα εκδήλωσης: | ACAC-2018, Athens Conference on Advances in Chemistry |
| Τοποθεσία εκδήλωσης: | Athens, Greece |
| Ημ/νία έναρξης εκδήλωσης: | 30/10/2018 |
| Ημ/νία λήξης εκδήλωσης: | 02/11/2018 |
| Σημειώσεις: | P105 in ACAC-2018 Conference Programme: http://acac2018.chem.uoa.gr/program.pdf 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-ACAC2018.pdf | P105 in ACAC-2018, Athens Conference on Advances in Chemistry | 1.55 MB | Adobe PDF | - |  | Δείτε/ανοίξτε |