Search Results - "Malaisree, Maturos"

Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity by Woods, Christopher J., Malaisree, Maturos, Long, Ben, McIntosh-Smith, Simon, Mulholland, Adrian J.

“…The emergence of a novel H7N9 avian influenza that infects humans is a serious cause for concern. Of the genome sequences of H7N9 neuraminidase available, one…”
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Analysis and Assay of Oseltamivir-Resistant Mutants of Influenza Neuraminidase via Direct Observation of Drug Unbinding and Rebinding in Simulation by Woods, Christopher J, Malaisree, Maturos, Long, Benjamin, McIntosh-Smith, Simon, Mulholland, Adrian J

“…The emergence of influenza drug resistance is a major public health concern. The molecular basis of resistance to oseltamivir (Tamiflu) is investigated using a…”
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Long Time Scale GPU Dynamics Reveal the Mechanism of Drug Resistance of the Dual Mutant I223R/H275Y Neuraminidase from H1N1-2009 Influenza Virus by Woods, Christopher J, Malaisree, Maturos, Pattarapongdilok, Naruwan, Sompornpisut, Pornthep, Hannongbua, Supot, Mulholland, Adrian J

“…Multidrug resistance of the pandemic H1N1-2009 strain of influenza has been reported due to widespread treatment using the neuraminidase (NA) inhibitors,…”
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Understanding of known drug-target interactions in the catalytic pocket of neuraminidase subtype N1 by Malaisree, Maturos, Rungrotmongkol, Thanyada, Decha, Panita, Intharathep, Pathumwadee, Aruksakunwong, Ornjira, Hannongbua, Supot

“…To provide detailed information and insight into the drug‐target interaction, structure, solvation, and dynamic and thermodynamic properties, the three…”
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Susceptibility of antiviral drugs against 2009 influenza A (H1N1) virus by Rungrotmongkol, Thanyada, Intharathep, Pathumwadee, Malaisree, Maturos, Nunthaboot, Nadtanet, Kaiyawet, Nopphorn, Sompornpisut, Pornthep, Payungporn, Sanchai, Poovorawan, Yong, Hannongbua, Supot

“…The recent outbreak of the novel strain of influenza A (H1N1) virus has raised a global concern of the future risk of a pandemic. To understand at the…”
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Evolution of Human Receptor Binding Affinity of H1N1 Hemagglutinins from 1918 to 2009 Pandemic Influenza A Virus by Nunthaboot, Nadtanet, Rungrotmongkol, Thanyada, Malaisree, Maturos, Kaiyawet, Nopporn, Decha, Panita, Sompornpisut, Pornthep, Poovorawan, Yong, Hannongbua, Supot

“…The recent outbreak of the novel 2009 H1N1 influenza in humans has focused global attention on this virus, which could potentially have introduced a more…”
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Molecular prediction of oseltamivir efficiency against probable influenza A (H1N1-2009) mutants: molecular modeling approach by Rungrotmongkol, Thanyada, Malaisree, Maturos, Nunthaboot, Nadtanet, Sompornpisut, Pornthep, Hannongbua, Supot

“…To predict the susceptibility of the probable 2009 influenza A (H1N1-2009) mutant strains to oseltamivir, MD/LIE approach was applied to oseltamivir complexed…”
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On the Lower Susceptibility of Oseltamivir to Influenza Neuraminidase Subtype N1 than Those in N2 and N9 by Aruksakunwong, Ornjira, Malaisree, Maturos, Decha, Panita, Sompornpisut, Pornthep, Parasuk, Vudhichai, Pianwanit, Somsak, Hannongbua, Supot

“…Aiming to understand, at the molecular level, why oseltamivir (OTV) cannot be used for inhibition of human influenza neuraminidase subtype N1 as effectively as…”
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How does each substituent functional group of oseltamivir lose its activity against virulent H5N1 influenza mutants? by Rungrotmongkol, Thanyada, Udommaneethanakit, Thanyarat, Malaisree, Maturos, Nunthaboot, Nadtanet, Intharathep, Pathumwadee, Sompornpisut, Pornthep, Hannongbua, Supot

“…To reveal the source of oseltamivir-resistance in influenza (A/H5N1) mutants, the drug-target interactions at each functional group were investigated using…”
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Source of High Pathogenicity of an Avian Influenza Virus H5N1: Why H5 Is Better Cleaved by Furin by Decha, Panita, Rungrotmongkol, Thanyada, Intharathep, Pathumwadee, Malaisree, Maturos, Aruksakunwong, Ornjira, Laohpongspaisan, Chittima, Parasuk, Vudhichai, Sompornpisut, Pornthep, Pianwanit, Somsak, Kokpol, Sirirat, Hannongbua, Supot

“…The origin of the high pathogenicity of an emerging avian influenza H5N1 due to the –RRRKK– insertion at the cleavage loop of the hemagglutinin H5, was studied…”
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How amantadine and rimantadine inhibit proton transport in the M2 protein channel by Intharathep, Pathumwadee, Laohpongspaisan, Chittima, Rungrotmongkol, Thanyada, Loisruangsin, Arthorn, Malaisree, Maturos, Decha, Panita, Aruksakunwong, Ornjira, Chuenpennit, Krit, Kaiyawet, Nopphorn, Sompornpisut, Pornthep, Pianwanit, Somsak, Hannongbua, Supot

“…To understand how antiviral drugs inhibit the replication of influenza A virus via the M2 ion channel, molecular dynamics simulations have been applied to the…”
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Molecular dynamic simulations analysis of ritronavir and lopinavir as SARS-CoV 3CLpro inhibitors by Nukoolkarn, Veena, Lee, Vannajan Sanghiran, Malaisree, Maturos, Aruksakulwong, Ornjira, Hannongbua, Supot

“…Since the emergence of the severe acute respiratory syndrome (SARS) to date, neither an effective antiviral drug nor a vaccine against SARS is available…”
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A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies by Woods, Christopher J, Malaisree, Maturos, Hannongbua, Supot, Mulholland, Adrian J

“…The accurate prediction of absolute protein-ligand binding free energies is one of the grand challenge problems of computational science. Binding free energy…”
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Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water by Woods, Christopher J, Malaisree, Maturos, Michel, Julien, Long, Ben, McIntosh-Smith, Simon, Mulholland, Adrian J

“…Recent advances in computational hardware, software and algorithms enable simulations of protein-ligand complexes to achieve timescales during which complete…”
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Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations by Ge, Yushu, van der Kamp, Marc, Malaisree, Maturos, Liu, Dan, Liu, Yi, Mulholland, Adrian J.

“…Cdc25 phosphatase B, a potential target for cancer therapy, is inhibited by a series of quinones. The binding site and mode of quinone inhibitors to Cdc25B…”
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Molecular insight into the specific binding of ADP-ribose to the nsP3 macro domains of chikungunya and venezuelan equine encephalitis viruses: Molecular dynamics simulations and free energy calculations by Rungrotmongkol, Thanyada, Nunthaboot, Nadtanet, Malaisree, Maturos, Kaiyawet, Nopporn, Yotmanee, Pathumwadee, Meeprasert, Arthitaya, Hannongbua, Supot

“…[Display omitted] ▶ The nsP3 macro domains of CHIKV and VEEV were found to share a similar ADP-ribose binding pattern. ▶ Adenine base was recognized by the key…”
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Source of oseltamivir resistance in avian influenza H5N1 virus with the H274Y mutation by Malaisree, Maturos, Rungrotmongkol, Thanyada, Nunthaboot, Nadtanet, Aruksakunwong, Ornjira, Intharathep, Pathumwadee, Decha, Panita, Sompornpisut, Pornthep, Hannongbua, Supot

“…Molecular dynamics simulations were carried out for the mutant oseltamivir-NA complex, to provide detailed information on the oseltamivir-resistance resulting…”
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Why Amantadine Loses Its Function in Influenza M2 Mutants: MD Simulations by Laohpongspaisan, Chittima, Rungrotmongkol, Thanyada, Intharathep, Pathumwadee, Malaisree, Maturos, Decha, Panita, Aruksakunwong, Ornjira, Sompornpisut, Pornthep, Hannongbua, Supot

“…Molecular dynamics simulations of the drug-resistant M2 mutants, A30T, S31N, and L26I, were carried out to investigate the inhibition of M2 activity using…”
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Combined QM/MM mechanistic study of the acylation process in furin complexed with the H5N1 avian influenza virus hemagglutinin's cleavage site by Rungrotmongkol, Thanyada, Decha, Panita, Sompornpisut, Pornthep, Malaisree, Maturos, Intharathep, Pathumwadee, Nunthaboot, Nadtanet, Udommaneethanakit, Thanyarat, Aruksakunwong, Ornjira, Hannongbua, Supot

“…Combined quantum mechanical/molecular mechanical (QM/MM) techniques have been applied to investigate the detailed reaction mechanism of the first step of the…”
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Molecular insights into human receptor binding to 2009 H1N1 influenza A hemagglutinin by Nunthaboot, Nadtanet, Rungrotmongkol, Thanyada, Malaisree, Maturos, Decha, Panita, Kaiyawet, Nopporn, Intharathep, Pathumwadee, Sompornpisut, Pornthep, Poovorawan, Yong, Hannongbua, Supot

“…The current pandemic of the viral 2009 H1N1 influenza and its sustained human–human transmission has raised global concern for human health. The binding of the…”
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