Two Birds with One Stone? Possible Dual-Targeting H1N1 Inhibitors from Traditional Chinese Medicine
Identifieur interne : 002433 ( Main/Merge ); précédent : 002432; suivant : 002434Two Birds with One Stone? Possible Dual-Targeting H1N1 Inhibitors from Traditional Chinese Medicine
Auteurs : Su-Sen Chang [Taïwan] ; Hung-Jin Huang [Taïwan] ; Calvin Yu-Chian Chen [Taïwan, États-Unis]Source :
- PLoS Computational Biology [ 1553-734X ] ; 2011.
Descripteurs français
- KwdFr :
- Antiviraux (), Antiviraux (pharmacologie), Aporphines (), Aporphines (pharmacologie), Bases de données factuelles, Diterpènes (), Diterpènes (pharmacologie), Grippe humaine (traitement médicamenteux), Grippe humaine (virologie), Humains, Intelligence artificielle, Machine à vecteur de support, Mutation, Médecine traditionnelle chinoise, Médicaments issus de plantes chinoises (), Médicaments issus de plantes chinoises (pharmacologie), Résistance virale aux médicaments, Simulation de dynamique moléculaire, Sous-type H1N1 du virus de la grippe A (), Sous-type H1N1 du virus de la grippe A (génétique).
- MESH :
- génétique : Sous-type H1N1 du virus de la grippe A.
- pharmacologie : Antiviraux, Aporphines, Diterpènes, Médicaments issus de plantes chinoises.
- traitement médicamenteux : Grippe humaine.
- virologie : Grippe humaine.
- Antiviraux, Aporphines, Bases de données factuelles, Diterpènes, Humains, Intelligence artificielle, Machine à vecteur de support, Mutation, Médecine traditionnelle chinoise, Médicaments issus de plantes chinoises, Résistance virale aux médicaments, Simulation de dynamique moléculaire, Sous-type H1N1 du virus de la grippe A.
English descriptors
- KwdEn :
- Antiviral Agents (chemistry), Antiviral Agents (pharmacology), Aporphines (chemistry), Aporphines (pharmacology), Artificial Intelligence, Databases, Factual, Diterpenes (chemistry), Diterpenes (pharmacology), Drug Resistance, Viral, Drugs, Chinese Herbal (chemistry), Drugs, Chinese Herbal (pharmacology), Humans, Influenza A Virus, H1N1 Subtype (drug effects), Influenza A Virus, H1N1 Subtype (genetics), Influenza, Human (drug therapy), Influenza, Human (virology), Medicine, Chinese Traditional, Molecular Dynamics Simulation, Mutation, Support Vector Machine.
- MESH :
- chemical , chemistry : Antiviral Agents, Aporphines, Diterpenes, Drugs, Chinese Herbal.
- chemical , pharmacology : Antiviral Agents, Aporphines, Diterpenes, Drugs, Chinese Herbal.
- drug effects : Influenza A Virus, H1N1 Subtype.
- drug therapy : Influenza, Human.
- genetics : Influenza A Virus, H1N1 Subtype.
- virology : Influenza, Human.
- Artificial Intelligence, Databases, Factual, Drug Resistance, Viral, Humans, Medicine, Chinese Traditional, Molecular Dynamics Simulation, Mutation, Support Vector Machine.
Abstract
The H1N1 influenza pandemic of 2009 has claimed over 18,000 lives. During this pandemic, development of drug resistance further complicated efforts to control and treat the widespread illness. This research utilizes traditional Chinese medicine
Url:
DOI: 10.1371/journal.pcbi.1002315
PubMed: 22215997
PubMed Central: 3245300
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Links to Exploration step
PMC:3245300Le document en format XML
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Possible Dual-Targeting H1N1 Inhibitors from Traditional Chinese Medicine</title><author><name sortKey="Chang, Su Sen" sort="Chang, Su Sen" uniqKey="Chang S" first="Su-Sen" last="Chang">Su-Sen Chang</name><affiliation wicri:level="1"><nlm:aff id="aff1"><addr-line>Laboratory of Computational and Systems Biology, China Medical University, Taichung, Taiwan</addr-line></nlm:aff><country xml:lang="fr">Taïwan</country><wicri:regionArea>Laboratory of Computational and Systems Biology, China Medical University, Taichung</wicri:regionArea><wicri:noRegion>Taichung</wicri:noRegion></affiliation></author><author><name sortKey="Huang, Hung Jin" sort="Huang, Hung Jin" uniqKey="Huang H" first="Hung-Jin" last="Huang">Hung-Jin Huang</name><affiliation wicri:level="1"><nlm:aff id="aff2"><addr-line>Sciences and Chinese Medicine Resources, China Medical University, Taichung, Taiwan</addr-line></nlm:aff><country xml:lang="fr">Taïwan</country><wicri:regionArea>Sciences and Chinese Medicine Resources, China 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(pharmacology)</term><term>Humans</term><term>Influenza A Virus, H1N1 Subtype (drug effects)</term><term>Influenza A Virus, H1N1 Subtype (genetics)</term><term>Influenza, Human (drug therapy)</term><term>Influenza, Human (virology)</term><term>Medicine, Chinese Traditional</term><term>Molecular Dynamics Simulation</term><term>Mutation</term><term>Support Vector Machine</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Antiviraux ()</term><term>Antiviraux (pharmacologie)</term><term>Aporphines ()</term><term>Aporphines (pharmacologie)</term><term>Bases de données factuelles</term><term>Diterpènes ()</term><term>Diterpènes (pharmacologie)</term><term>Grippe humaine (traitement médicamenteux)</term><term>Grippe humaine (virologie)</term><term>Humains</term><term>Intelligence artificielle</term><term>Machine à vecteur de support</term><term>Mutation</term><term>Médecine traditionnelle chinoise</term><term>Médicaments issus de plantes chinoises ()</term><term>Médicaments issus de plantes chinoises (pharmacologie)</term><term>Résistance virale aux médicaments</term><term>Simulation de dynamique moléculaire</term><term>Sous-type H1N1 du virus de la grippe A ()</term><term>Sous-type H1N1 du virus de la grippe A (génétique)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Antiviral Agents</term><term>Aporphines</term><term>Diterpenes</term><term>Drugs, Chinese Herbal</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term><term>Aporphines</term><term>Diterpenes</term><term>Drugs, Chinese Herbal</term></keywords><keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Influenza A Virus, H1N1 Subtype</term></keywords><keywords scheme="MESH" qualifier="drug therapy" xml:lang="en"><term>Influenza, Human</term></keywords><keywords scheme="MESH" qualifier="genetics" xml:lang="en"><term>Influenza A Virus, H1N1 Subtype</term></keywords><keywords scheme="MESH" qualifier="génétique" xml:lang="fr"><term>Sous-type H1N1 du virus de la grippe A</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antiviraux</term><term>Aporphines</term><term>Diterpènes</term><term>Médicaments issus de plantes chinoises</term></keywords><keywords scheme="MESH" qualifier="traitement médicamenteux" xml:lang="fr"><term>Grippe humaine</term></keywords><keywords scheme="MESH" qualifier="virologie" xml:lang="fr"><term>Grippe humaine</term></keywords><keywords scheme="MESH" qualifier="virology" xml:lang="en"><term>Influenza, Human</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Artificial Intelligence</term><term>Databases, Factual</term><term>Drug Resistance, Viral</term><term>Humans</term><term>Medicine, Chinese Traditional</term><term>Molecular Dynamics Simulation</term><term>Mutation</term><term>Support Vector Machine</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Antiviraux</term><term>Aporphines</term><term>Bases de données factuelles</term><term>Diterpènes</term><term>Humains</term><term>Intelligence artificielle</term><term>Machine à vecteur de support</term><term>Mutation</term><term>Médecine traditionnelle chinoise</term><term>Médicaments issus de plantes chinoises</term><term>Résistance virale aux médicaments</term><term>Simulation de dynamique moléculaire</term><term>Sous-type H1N1 du virus de la grippe A</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The H1N1 influenza pandemic of 2009 has claimed over 18,000 lives. During this pandemic, development of drug resistance further complicated efforts to control and treat the widespread illness. This research utilizes traditional Chinese medicine <email>Database@Taiwan</email> (TCM <email>Database@Taiwan</email>) to screen for compounds that simultaneously target H1 and N1 to overcome current difficulties with virus mutations. The top three candidates were <italic>de novo</italic> derivatives of xylopine and rosmaricine. Bioactivity of the <italic>de novo</italic> derivatives against N1 were validated by multiple machine learning prediction models. Ability of the <italic>de novo</italic> compounds to maintain CoMFA/CoMSIA contour and form key interactions implied bioactivity within H1 as well. Addition of a pyridinium fragment was critical to form stable interactions in H1 and N1 as supported by molecular dynamics (MD) simulation. Results from MD, hydrophobic interactions, and torsion angles are consistent and support the findings of docking. Multiple anchors and lack of binding to residues prone to mutation suggest that the TCM <italic>de novo</italic> derivatives may be resistant to drug resistance and are advantageous over conventional H1N1 treatments such as oseltamivir. These results suggest that the TCM <italic>de novo</italic> derivatives may be suitable candidates of dual-targeting drugs for influenza.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey="Uyeki, T" uniqKey="Uyeki T">T Uyeki</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Layne, Sp" uniqKey="Layne S">SP Layne</name></author><author><name sortKey="Monto, As" uniqKey="Monto A">AS Monto</name></author><author><name sortKey="Taubenberger, Jk" uniqKey="Taubenberger J">JK Taubenberger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Nicholson, Kg" uniqKey="Nicholson K">KG Nicholson</name></author><author><name sortKey="Aoki, Fy" uniqKey="Aoki F">FY Aoki</name></author><author><name sortKey="Osterhaus, Ad" uniqKey="Osterhaus A">AD Osterhaus</name></author><author><name sortKey="Trottier, S" uniqKey="Trottier S">S 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