Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	In silico and NMR studies on pharmaceutical compounds with therapeutic action against Myasthenia Gravis
Δημιουργός/Συγγραφέας:	Petsas, Errikos Massios, Eleftherios Georgiou, Nikitas Cheilari, Antigoni Papadimitriou, Panagiotis Konstantinos Kakava, Margarita Georgia Apostolou, Ektoras Vasileios Angelonidis, Ioannis Eleftheriadis, Nikolaos [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Mavromoustakos, Thomas
Ημερομηνία:	2025-07-24
Γλώσσα:	Αγγλικά
ISSN:	0739-1102 1538-0254
DOI:	10.1080/07391102.2025.2532095
Άλλο:	40702923
Περίληψη:	Myasthenia Gravis, a chronic autoimmune disease, is primarily treated with acetylcholinesterase inhibitors. However, these drugs are not specific, and their mechanism of action against the disease has not been elucidated. They have a propensity to act on different targets, and their therapeutic action is symptomatic. For this reason, we have studied the interactions of commercially available drugs against Myasthenia Gravis to various enzyme targets to examine if there is any selectivity in their action and possibly to reveal any potential use for other diseases. In particular, the Computational Chemistry programs, AutoDock and Maestro, were used to assess the binding of azathioprine, prednisone, and pyridostigmine to different classes of enzymes, such as: cyclooxygenases (COX-1, COX-2), monoamine oxidases (MAO-A, MAO-B), angiotensin receptors (AT1, AT2), and lipoxygenases (LOX-1, 5-LOX). Molecular Dynamics simulations were employed to further analyze the stability and interactions of the most effective compounds. Using in silico platforms it was found that these drugs are not toxic, they do not produce unwanted adverse eaffects, and that pyridostigmine seems to be the best compound according to the ADME results. Additionally, Saturation Transfer Difference NMR experiments were carried out and confirmed the binding of azathioprine to LOX-5 at both the molecular and atomic levels. The in vitro evaluation of azathioprine and prednisone also revealed important inhibition of human 15-LOX-1 over general lipoxygenase activity. Finally, it was found that these drugs have potential for use in various biological and pharmacological applications such as CNS drugs.
Τίτλος πηγής δημοσίευσης:	Journal of biomolecular structure & dynamics
Θεματική Κατηγορία:	[EL] Φαρμακευτική χημεία[EN] Pharmaceutical chemistry [EL] Μοριακή Βιολογία[EN] Molecular Biology [EL] Βιοχημεία[EN] Biochemistry [EL] Βιοπληροφορική[EN] Bioinformatics
Λέξεις-Κλειδιά:	DFT Myasthenia Gravis STD azathioprine docking in vitro prednisone pyridostigmine
Χρηματοδότης:	European Commission Greek Research & Technology Network (GRNET)
EU Grant:	iNEXT-Discovery pr015035-TrMeCo
EU Grant identifier:	25512
Κάτοχος πνευματικών δικαιωμάτων:	2025 Informa UK Limited trading as Taylor & Francis Group
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1080/07391102.2025.2532095
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο