ArticleBiophysical journal2008
Solid-state NMR and MD simulations of the antiviral drug amantadine solubilized in DMPC bilayers.
Article in Biophysical journal, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Molecular biophysics and inhibition mechanism of influenza virus A M2 viroporin by adamantane-based drugs - Challenges in designing antiviral agents.Journal of structural biology: X · 2025Article
- Clustering of tetrameric influenza M2 peptides in lipid bilayers investigated byBiochimica et biophysica acta. Biomembranes · 2022Article
- Effects of Cholesterol on the Partitioning of a Drug Molecule in Lipid Bilayers.The journal of physical chemistry. B · 2021Article
- From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus.Frontiers in molecular biosciences · 2021Review
- Assignment of oriented sample NMR resonances from a three transmembrane helix protein.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2014Article
- Detection of drug-induced conformational change of a transmembrane protein in lipid bilayers using site-directed spin labeling.Protein science : a publication of the Protein Society · 2013Article
- Supramolecular structure of membrane-associated polypeptides by combining solid-state NMR and molecular dynamics simulations.Biophysical journal · 2012Article
- M2 protein from influenza A: from multiple structures to biophysical and functional insights.Current opinion in virology · 2012Review
- NMR determination of protein partitioning into membrane domains with different curvatures and application to the influenza M2 peptide.Biophysical journal · 2012Article
- Specific binding of adamantane drugs and direction of their polar amines in the pore of the influenza M2 transmembrane domain in lipid bilayers and dodecylphosphocholine micelles determined by NMR spectroscopy.Journal of the American Chemical Society · 2011Article
- Drug sensitivity, drug-resistant mutations, and structures of three conductance domains of viral porins.Biochimica et biophysica acta · 2011Review
- Partitioning of 2,6-Bis(1H-Benzimidazol-2-yl)pyridine fluorophore into a phospholipid bilayer: complementary use of fluorescence quenching studies and molecular dynamics simulations.Biophysical chemistry · 2011Article
- On the performance of spin diffusion NMR techniques in oriented solids: prospects for resonance assignments and distance measurements from separated local field experiments.The journal of physical chemistry. B · 2010Article
- Partitioning and localization of environment-sensitive 2-(2'-pyridyl)- and 2-(2'-pyrimidyl)-indoles in lipid membranes: a joint refinement using fluorescence measurements and molecular dynamics simulations.The journal of physical chemistry. B · 2010Article
- Where does amantadine bind to the influenza virus M2 proton channel?Trends in biochemical sciences · 2010Article
- Coexistence of two adamantane binding sites in the influenza A M2 ion channel.Proceedings of the National Academy of Sciences of the United States of America · 2010Article
- Structure of the amantadine binding site of influenza M2 proton channels in lipid bilayers.Nature · 2010Article
- Anesthetic effects on the structure and dynamics of the second transmembrane domains of nAChR alpha4beta2.Biochimica et biophysica acta · 2010Article
- Design and pharmacological characterization of inhibitors of amantadine-resistant mutants of the M2 ion channel of influenza A virus.Biochemistry · 2009Article
- Binding hot spots and amantadine orientation in the influenza a virus M2 proton channel.Biophysical journal · 2009Article
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5 authors.
Funding
Abstract
The interactions of (15)N-labeled amantadine, an antiinfluenza A drug, with DMPC bilayers were investigated by solid-state NMR and by a 12.6-ns molecular dynamics (MD) simulation. The drug was found to assume a single preferred orientation and location when incorporated in these bilayers. The experimental and MD computational results demonstrate that the long axis of amantadine is on average parallel to the bilayer normal, and the amine group is oriented toward the headgroups of the lipid bilayers. The localization of amantadine was determined by paramagnetic relaxation and by the MD simulation showing that amantadine is within the interfacial region and that the amine interacts with the lipid headgroup and glycerol backbone, while the hydrocarbon portion of amantadine interacts with the glycerol backbone and much of the fatty acyl chain as it wraps underneath the drug. The lipid headgroup orientation changes on drug binding as characterized by the anisotropy of (31)P chemical shielding and (14)N quadrupolar interactions and by the MD simulation.
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