ArticlePloS one2010
Designing inhibitors of M2 proton channel against H1N1 swine influenza virus.
Article in PloS one, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 92 citations in OpenAlex.
- Discovery of Novel Natural Inhibitors of H5N1 Neuraminidase Using Integrated Molecular Modeling and ADMET Prediction.Bioengineering (Basel, Switzerland) · 2025Article
- Antiviral Activity ofJournal of microbiology and biotechnology · 2020Article
- Small molecular floribundiquinone B derived from medicinal plants inhibits acetylcholinesterase activity.Oncotarget · 2017Article
- Progress of small molecular inhibitors in the development of anti-influenza virus agents.Theranostics · 2017Review
- Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus.Infectious diseases of poverty · 2016Article
- Generation of New M2e-HA2 Fusion Chimeric Peptide to Development of a Recombinant Fusion Protein Vaccine.Advanced pharmaceutical bulletin · 2015Article
- Steered molecular dynamics approach for promising drugs for influenza A virus targeting M2 channel proteins.European biophysics journal : EBJ · 2015Article
- Identification of novel compounds against an R294K substitution of influenza A (H7N9) virus using ensemble based drug virtual screening.International journal of medical sciences · 2015Article
- iNR-Drug: predicting the interaction of drugs with nuclear receptors in cellular networking.International journal of molecular sciences · 2014Article
- Obstructing toxin pathways by targeted pore blockage.Chemical reviews · 2012Review
- The 3' splice site of influenza A segment 7 mRNA can exist in two conformations: a pseudoknot and a hairpin.PloS one · 2012Article
- Discovery of potential M2 channel inhibitors based on the amantadine scaffold via virtual screening and pharmacophore modeling.Molecules (Basel, Switzerland) · 2011Article
- RETRACTED: Two birds with one stone? Possible dual-targeting H1N1 inhibitors from traditional Chinese medicine.PLoS computational biology · 2011Article
- Exploring the Requirements for the Hydrophobic Scaffold and Polar Amine in inhibitors of M2 from Influenza A Virus.ACS medicinal chemistry letters · 2011Article
- Insights from modeling the 3D structure of New Delhi metallo-β-lactamse and its binding interactions with antibiotic drugs.PloS one · 2011Article
- 3D QSAR pharmacophore modeling, in silico screening, and density functional theory (DFT) approaches for identification of human chymase inhibitors.International journal of molecular sciences · 2011Article
- Evaluation of model quality predictions in CASP9.Proteins · 2011Article
- Study on phylogenetic relationships, variability, and correlated mutations in M2 proteins of influenza virus A.PloS one · 2011Article
- 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
- Predicting the network of substrate-enzyme-product triads by combining compound similarity and functional domain composition.BMC bioinformatics · 2010Article
Corrections and comments
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Authors and funding
4 authors at 4 institutions in 2 countries.
Funding
Abstract
backgroundM2 proton channel of H1N1 influenza A virus is the target protein of anti-flu drugs amantadine and rimantadine. However, the two once powerful adamantane-based drugs lost their 90% bioactivity because of mutations of virus in recent twenty years. The NMR structure of the M2 channel protein determined by Schnell and Chou (Nature, 2008, 451, 591-595) may help people to solve the drug-resistant problem and develop more powerful new drugs against H1N1 influenza virus. METHODOLOGY: Docking calculation is performed to build the complex structure between receptor M2 proton channel and ligands, including existing drugs amantadine and rimantadine, and two newly designed inhibitors. The computer-aided drug design methods are used to calculate the binding free energies, with the computational biology techniques to analyze the interactions between M2 proton channel and adamantine-based inhibitors.
conclusions1) The NMR structure of M2 proton channel provides a reliable structural basis for rational drug design against influenza virus. 2) The channel gating mechanism and the inhibiting mechanism of M2 proton channel, revealed by the NMR structure of M2 proton channel, provides the new ideas for channel inhibitor design. 3) The newly designed adamantane-based inhibitors based on the modeled structure of H1N1-M2 proton channel have two pharmacophore groups, which act like a "barrel hoop", holding two adjacent helices of the H1N1-M2 tetramer through the two pharmacophore groups outside the channel. 4) The inhibitors with such binding mechanism may overcome the drug resistance problem of influenza A virus to the adamantane-based drugs.
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