Issue February 2011
Volume 28No. 4 (p 443-674) February 2011 ISSN 0739-1102 Potent Inhibitor Design Against H1N1 Swine Influenza: Structure-based and Molecular Dynamics Analysis for M2 Inhibitors from Traditional Chinese Medicine DatabaseThe rapid spread of influenza virus subtype H1N1 poses a great threat to million lives worldwide. To search for new anti-influenza compounds, we performed molecular docking
and molecular dynamics simulation to identify potential traditional Chinese medicine (TCM) constituents that could block influenza M2 channel activity. Quinic acid, genipin, syringic acid, cucurbitine, fagarine, and methyl isoferulate all have extremely well docking
results as compared to control amantadine. Further de novo drug design suggests that derivatives of genipin and methyl isoferulate could have enhanced binding affinity towards M2 channel. Selected molecular dynamics simulations of M2-derivative complexes show stable hydrogen bond interactions between the derivatives and M2 residues, Ser10 and Ala9. To our best knowledge, this is the first study on the anti-viral activity of the above listed TCM compounds.
This article can be cited as: C. H. Lin, T. T. Chang, M. F. Sun, H. Y. Chen, F.J. Tsai, K. L. Chang, M. Fisher, C. Y. C. Chen, Potent Inhibitor Design Against H1N1 Swine Influenza: Structure-based and Molecular Dynamics Analysis for M2 Inhibitors from Traditional Chinese Medicine Database, J. Biomol Struct Dyn 28(4), 471-482 (2011). Chia-Hui Lin1 1Department of Chinese Medicine, China Medical University Hospital, Taiwan Subscription is more cost effective than purchasing PDFs on-the-fly. Click here for details. |
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