Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands
Identifieur interne : 001735 ( Istex/Curation ); précédent : 001734; suivant : 001736Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands
Auteurs : Deshou Song [République populaire de Chine] ; Hanhong Xu [République populaire de Chine] ; Shuwen Liu [République populaire de Chine]Source :
- Journal of Molecular Modeling [ 1610-2940 ] ; 2013.
Abstract
Abstract: Hemagglutinin (HA) is a membrane protein present on the influenza viral envelope. It is responsible for molecular recognition between the viral particle and the host cell, as well as fusion of the viral envelope to the endosome bilayer. Because it is essential for influenza viral infection and replication, it has become a target for the design of anti-influenza drugs. Previous studies have identified two small molecule HA ligands (CL-385319 and 1L) that inhibit infection with pseudovirus H5N1 with different potency. In order to compare their different inhibitory activities and shed light on drug design targeting the HA protein, we conducted a variety of theoretical calculations, including docking, molecular dynamics simulations, free energy calculations, as well as quantum calculations to investigate interactions between these two ligands and the HA protein. We found that molecule 1L has stronger π–π interactions with the side chains of residues F1102 and M241 compared with molecule CL-385319. We propose that these stronger π–π interactions are responsible for the higher inhibitory activity of molecule 1L. Our calculations will aid drug design studies targeting the HA protein. Figure Noncovalent interactions between ligands CL-385319 (left) and 1L (right) and hemagglutinin (HA) residue F1102. CL-385319-1, 1L-1 and 1L-2 are case saddle points
Url:
DOI: 10.1007/s00894-013-2036-0
Links toward previous steps (curation, corpus...)
- to stream Istex, to step Corpus: Pour aller vers cette notice dans l'étape Curation :001735
Links to Exploration step
ISTEX:C6AE8118A38486E519B98C2CF32501E25C9E5344Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands</title><author><name sortKey="Song, Deshou" sort="Song, Deshou" uniqKey="Song D" first="Deshou" last="Song">Deshou Song</name><affiliation wicri:level="1"><mods:affiliation>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou, China</mods:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou</wicri:regionArea></affiliation></author><author><name sortKey="Xu, Hanhong" sort="Xu, Hanhong" uniqKey="Xu H" first="Hanhong" last="Xu">Hanhong Xu</name><affiliation wicri:level="1"><mods:affiliation>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou, China</mods:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou</wicri:regionArea></affiliation><affiliation wicri:level="1"><mods:affiliation>E-mail: hhxu@scau.edu.cn</mods:affiliation><country wicri:rule="url">République populaire de Chine</country></affiliation></author><author><name sortKey="Liu, Shuwen" sort="Liu, Shuwen" uniqKey="Liu S" first="Shuwen" last="Liu">Shuwen Liu</name><affiliation wicri:level="1"><mods:affiliation>School of Pharmaceutical Sciences, Southern Medical University, 510515, Guangzhou, China</mods:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>School of Pharmaceutical Sciences, Southern Medical University, 510515, Guangzhou</wicri:regionArea></affiliation><affiliation wicri:level="1"><mods:affiliation>E-mail: liusw@smu.edu.cn</mods:affiliation><country wicri:rule="url">République populaire de Chine</country></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:C6AE8118A38486E519B98C2CF32501E25C9E5344</idno><date when="2013" year="2013">2013</date><idno type="doi">10.1007/s00894-013-2036-0</idno><idno type="url">https://api.istex.fr/ark:/67375/VQC-827JR50S-4/fulltext.pdf</idno><idno type="wicri:Area/Istex/Corpus">001735</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">001735</idno><idno type="wicri:Area/Istex/Curation">001735</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands</title><author><name sortKey="Song, Deshou" sort="Song, Deshou" uniqKey="Song D" first="Deshou" last="Song">Deshou Song</name><affiliation wicri:level="1"><mods:affiliation>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou, China</mods:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou</wicri:regionArea></affiliation></author><author><name sortKey="Xu, Hanhong" sort="Xu, Hanhong" uniqKey="Xu H" first="Hanhong" last="Xu">Hanhong Xu</name><affiliation wicri:level="1"><mods:affiliation>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou, China</mods:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, Key Laboratory of Natural Pesticides and Chemical Biology, South China Agricultural University, 510642, Guangzhou</wicri:regionArea></affiliation><affiliation wicri:level="1"><mods:affiliation>E-mail: hhxu@scau.edu.cn</mods:affiliation><country wicri:rule="url">République populaire de Chine</country></affiliation></author><author><name sortKey="Liu, Shuwen" sort="Liu, Shuwen" uniqKey="Liu S" first="Shuwen" last="Liu">Shuwen Liu</name><affiliation wicri:level="1"><mods:affiliation>School of Pharmaceutical Sciences, Southern Medical University, 510515, Guangzhou, China</mods:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>School of Pharmaceutical Sciences, Southern Medical University, 510515, Guangzhou</wicri:regionArea></affiliation><affiliation wicri:level="1"><mods:affiliation>E-mail: liusw@smu.edu.cn</mods:affiliation><country wicri:rule="url">République populaire de Chine</country></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">Journal of Molecular Modeling</title><title level="j" type="abbrev">J Mol Model</title><idno type="ISSN">1610-2940</idno><idno type="eISSN">0948-5023</idno><imprint><publisher ref="https://scientific-publisher.data.istex.fr/ark:/67375/H02-SWLMH5L1-1">Springer Berlin Heidelberg</publisher><pubPlace>Berlin/Heidelberg</pubPlace><date type="published" when="2013">2013</date><biblScope unit="vol" from="19" to="19">19</biblScope><biblScope unit="issue" from="12" to="12">12</biblScope><biblScope unit="page" from="5561">5561</biblScope><biblScope unit="page" to="5568">5568</biblScope></imprint><idno type="ISSN">1610-2940</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1610-2940</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: Hemagglutinin (HA) is a membrane protein present on the influenza viral envelope. It is responsible for molecular recognition between the viral particle and the host cell, as well as fusion of the viral envelope to the endosome bilayer. Because it is essential for influenza viral infection and replication, it has become a target for the design of anti-influenza drugs. Previous studies have identified two small molecule HA ligands (CL-385319 and 1L) that inhibit infection with pseudovirus H5N1 with different potency. In order to compare their different inhibitory activities and shed light on drug design targeting the HA protein, we conducted a variety of theoretical calculations, including docking, molecular dynamics simulations, free energy calculations, as well as quantum calculations to investigate interactions between these two ligands and the HA protein. We found that molecule 1L has stronger π–π interactions with the side chains of residues F1102 and M241 compared with molecule CL-385319. We propose that these stronger π–π interactions are responsible for the higher inhibitory activity of molecule 1L. Our calculations will aid drug design studies targeting the HA protein. Figure Noncovalent interactions between ligands CL-385319 (left) and 1L (right) and hemagglutinin (HA) residue F1102. CL-385319-1, 1L-1 and 1L-2 are case saddle points</div></front></TEI></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/PandemieGrippaleV1/Data/Istex/Curation
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 001735 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Istex/Curation/biblio.hfd -nk 001735 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Sante
|area= PandemieGrippaleV1
|flux= Istex
|étape= Curation
|type= RBID
|clé= ISTEX:C6AE8118A38486E519B98C2CF32501E25C9E5344
|texte= Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands
}}
| This area was generated with Dilib version V0.6.34. |  |