Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase
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Thanyada Rungrotmongkol | Kaito Takahashi | Chonnikan Hanpaibool | Matina Leelawiwat | T. Rungrotmongkol | Kaito Takahashi | Chonnikan Hanpaibool | Matina Leelawiwat
[1] L. Nilsson,et al. Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K , 2001 .
[2] Saikiran Reddy Peddi,et al. Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors , 2018, Journal of biomolecular structure & dynamics.
[3] R. Webster,et al. Importance of Neuraminidase Active-Site Residues to the Neuraminidase Inhibitor Resistance of Influenza Viruses , 2006, Journal of Virology.
[4] Vasanthanathan Poongavanam,et al. Viral M2 ion channel protein: a promising target for anti-influenza drug discovery. , 2014, Mini reviews in medicinal chemistry.
[5] C. Beauchemin,et al. The in vivo efficacy of neuraminidase inhibitors cannot be determined from the decay rates of influenza viral titers observed in treated patients , 2017, Scientific Reports.
[6] D. Dou,et al. Influenza A Virus Cell Entry, Replication, Virion Assembly and Movement , 2018, Front. Immunol..
[7] T. Darden,et al. The effect of long‐range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods , 1993 .
[8] Fumio Hirata,et al. Placevent: An algorithm for prediction of explicit solvent atom distribution—Application to HIV‐1 protease and F‐ATP synthase , 2012, J. Comput. Chem..
[9] George F. Gao,et al. Structural and Functional Analysis of Laninamivir and its Octanoate Prodrug Reveals Group Specific Mechanisms for Influenza NA Inhibition , 2011, PLoS pathogens.
[10] Julian Tirado-Rives,et al. Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations. , 2002, Journal of medicinal chemistry.
[11] J. Mosse,et al. Selection of Multi-Drug Resistant Influenza A and B Viruses under Zanamivir Pressure and their Replication Fitness in Ferrets , 2018, Antiviral therapy.
[12] P Mark,et al. 298KでのTIP3P,SPC及びSPC/E水モデルの構造及び動力学 , 2001 .
[13] Tingjun Hou,et al. Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations , 2011, J. Chem. Inf. Model..
[14] R. Mandal,et al. In silico prediction of drug resistance due to S247R mutation of Influenza H1N1 neuraminidase protein , 2018, Journal of biomolecular structure & dynamics.
[15] Thanyada Rungrotmongkol,et al. Molecular prediction of oseltamivir efficiency against probable influenza A (H1N1-2009) mutants: molecular modeling approach , 2010, Amino Acids.
[16] E. Coutinho,et al. Search for novel neuraminidase inhibitors: Design, synthesis and interaction of oseltamivir derivatives with model membrane using docking, NMR and DSC methods. , 2009, Biochimica et biophysica acta.
[17] Jianhua He,et al. Characterization of two distinct neuraminidases from avian-origin human-infecting H7N9 influenza viruses , 2013, Cell Research.
[18] Gustavo Hernandez-Mejia,et al. Neuraminidase Inhibitors in Influenza Treatment and Prevention–Is It Time to Call It a Day? , 2018, Viruses.
[19] R. Webby,et al. Screening for Neuraminidase Inhibitor Resistance Markers among Avian Influenza Viruses of the N4, N5, N6, and N8 Neuraminidase Subtypes , 2017, Journal of Virology.
[20] A. Eliseev,et al. Target-induced formation of neuraminidase inhibitors from in vitro virtual combinatorial libraries , 2002, Proceedings of the National Academy of Sciences of the United States of America.
[21] Conrad C. Huang,et al. UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..
[22] Thanyada Rungrotmongkol,et al. How does each substituent functional group of oseltamivir lose its activity against virulent H5N1 influenza mutants? , 2009, Biophysical chemistry.
[23] V. Shanthi,et al. Exploring the Cause of Oseltamivir Resistance Against Mutant H274Y Neuraminidase by Molecular Simulation Approach , 2012, Applied Biochemistry and Biotechnology.
[24] Asimul Islam,et al. A review of methods available to estimate solvent-accessible surface areas of soluble proteins in the folded and unfolded states. , 2014, Current protein & peptide science.
[25] Xiaowu Chen,et al. Neuraminidase Inhibitors as Anti-Influenza Virus Agents , 1999, Antiviral chemistry & chemotherapy.
[26] Thanyada Rungrotmongkol,et al. Dynamic Behavior of Avian Influenza A Virus Neuraminidase Subtype H5N1 in Complex with Oseltamivir, Zanamivir, Peramivir, and Their Phosphonate Analogues , 2009, J. Chem. Inf. Model..
[27] Carlos Simmerling,et al. Grid-based backbone correction to the ff12SB protein force field for implicit-solvent simulations. , 2015, Journal of chemical theory and computation.
[28] George F. Gao,et al. Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding , 2013, Scientific Reports.
[29] T. Rungrotmongkol,et al. Computational screening of fatty acid synthase inhibitors against thioesterase domain , 2017, Journal of biomolecular structure & dynamics.
[30] S. Carver,et al. Feline Leukemia Virus (FeLV) Disease Outcomes in a Domestic Cat Breeding Colony: Relationship to Endogenous FeLV and Other Chronic Viral Infections , 2018, Journal of Virology.
[31] Tom J. Petty,et al. E119D Neuraminidase Mutation Conferring Pan-Resistance to Neuraminidase Inhibitors in an A(H1N1)pdm09 Isolate From a Stem-Cell Transplant Recipient. , 2015, The Journal of infectious diseases.
[32] G. Kobinger,et al. Oseltamivir-Resistant Pandemic A/H1N1 Virus Is as Virulent as Its Wild-Type Counterpart in Mice and Ferrets , 2010, PLoS pathogens.
[33] Thanyada Rungrotmongkol,et al. Role of R292K mutation in influenza H7N9 neuraminidase toward oseltamivir susceptibility: MD and MM/PB(GB)SA study , 2016, Journal of Computer-Aided Molecular Design.
[34] Daniel R Roe,et al. PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data. , 2013, Journal of chemical theory and computation.
[35] P. Kollman,et al. Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA. , 2001, Journal of the American Chemical Society.
[36] Jan H. Jensen,et al. PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions. , 2011, Journal of chemical theory and computation.
[37] Kazuki Saito,et al. Structural insight of DNA topoisomerases I from camptothecin-producing plants revealed by molecular dynamics simulations. , 2015, Phytochemistry.
[38] Kuo-Chen Chou,et al. Analogue inhibitors by modifying oseltamivir based on the crystal neuraminidase structure for treating drug-resistant H5N1 virus. , 2007, Biochemical and biophysical research communications.
[39] M. Xia,et al. Tulane virus recognizes sialic acids as cellular receptors , 2015, Scientific Reports.
[40] Weiqi Wang,et al. New small-molecule drug design strategies for fighting resistant influenza A , 2015, Acta pharmaceutica Sinica. B.
[41] T. Rungrotmongkol,et al. Structure–Activity Relationships and Molecular Docking Analysis of Mcl-1 Targeting Renieramycin T Analogues in Patient-derived Lung Cancer Cells , 2020, Cancers.
[42] S. Genheden,et al. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities , 2015, Expert opinion on drug discovery.
[43] G. Boivin,et al. Influenza virus resistance to neuraminidase inhibitors. , 2013, Antiviral research.
[44] G. Gao,et al. Resistance to Mutant Group 2 Influenza Virus Neuraminidases of an Oseltamivir-Zanamivir Hybrid Inhibitor , 2016, Journal of Virology.
[45] P. Collins,et al. H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis , 2012, PLoS pathogens.
[46] Gerhard Hummer,et al. Native contacts determine protein folding mechanisms in atomistic simulations , 2013, Proceedings of the National Academy of Sciences.
[47] Daniel J. Sindhikara,et al. A 3D‐RISM/RISM study of the oseltamivir binding efficiency with the wild‐type and resistance‐associated mutant forms of the viral influenza B neuraminidase , 2016, Protein science : a publication of the Protein Society.
[48] Kuk Jin Park,et al. Profiling and Characterization of Influenza Virus N1 Strains Potentially Resistant to Multiple Neuraminidase Inhibitors , 2014, Journal of Virology.