Accurate calculation of affinity changes to the close state of influenza A M2 transmembrane domain in response to subtle structural changes of adamantyl amines using free energy perturbation methods in different lipid bilayers

Experimental binding free energies of 27 adamantyl amines against the influenza M2(22-46) WT tetramer, in its closed form at pH 8, were measured by ITC in DPC micelles. The measured Kd's range is ~44 while the antiviral potencies (IC50) range is ~750 with a good correlation between binding free...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Biochimica et biophysica acta. Biomembranes 2024-02, Vol.1866 (2), p.184258, Article 184258
Hauptverfasser:	Georgiou, Kyriakos, Konstantinidi, Athina, Hutterer, Johanna, Freudenberger, Kathrin, Kolarov, Felix, Lambrinidis, George, Stylianakis, Ioannis, Stampelou, Margarita, Gauglitz, Günter, Kolocouris, Antonios
Format:	Artikel
Sprache:	eng
Schlagworte:	Adamantyl amine Amines Antiviral Agents - pharmacology Dimyristoylphosphatidylcholine - chemistry Free energy perturbation Humans Influenza A M2 Influenza, Human - metabolism Isothermal titration calorimetry Lipid Bilayers - chemistry Molecular dynamics Molecular Dynamics Simulation Thermodynamic integration
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!