Unrevealing sequence and structural features of novel coronavirus using in silico approaches: The main protease as molecular target
Identifieur interne : 000184 ( Main/Exploration ); précédent : 000183; suivant : 000185Unrevealing sequence and structural features of novel coronavirus using in silico approaches: The main protease as molecular target
Auteurs : Joseph Thomas Ortega [États-Unis] ; Maria Luisa Serrano [Venezuela] ; Flor Helene Pujol [Venezuela] ; Hector Rafael Rangel [Venezuela]Source :
- EXCLI Journal [ 1611-2156 ] ; 2020.
Abstract
Direct-acting antivirals are effective tools to control viral infections. SARS-CoV-2 is a coronavirus associated with the epidemiological outbreak in late 2019. Previous reports showed that HIV-1 protease inhibitors could block SARS-CoV main protease. Based on that and using an
Url:
DOI: 10.17179/excli2020-1189
PubMed: NONE
PubMed Central: 7081067
Affiliations:
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uniqKey="Serrano M" first="Maria Luisa" last="Serrano">Maria Luisa Serrano</name><affiliation wicri:level="1"><nlm:aff id="A2">Unidad de Química Medicinal, Facultad de Farmacia, Universidad Central de Venezuela, Caracas, Venezuela</nlm:aff><country xml:lang="fr">Venezuela</country><wicri:regionArea>Unidad de Química Medicinal, Facultad de Farmacia, Universidad Central de Venezuela, Caracas</wicri:regionArea><wicri:noRegion>Caracas</wicri:noRegion></affiliation></author><author><name sortKey="Pujol, Flor Helene" sort="Pujol, Flor Helene" uniqKey="Pujol F" first="Flor Helene" last="Pujol">Flor Helene Pujol</name><affiliation wicri:level="1"><nlm:aff id="A3">Laboratorio de Virología Molecular, Centro de Microbiología y Biología Celular, Instituto Venezolano de Investigaciones Científicas, Caracas, Venezuela</nlm:aff><country xml:lang="fr">Venezuela</country><wicri:regionArea>Laboratorio de Virología Molecular, Centro de Microbiología y Biología Celular, Instituto Venezolano de 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silico</italic> approaches: The main protease as molecular target</title><author><name sortKey="Ortega, Joseph Thomas" sort="Ortega, Joseph Thomas" uniqKey="Ortega J" first="Joseph Thomas" last="Ortega">Joseph Thomas Ortega</name><affiliation wicri:level="2"><nlm:aff id="A1">Department of Pharmacology and Cleveland Center for Membrane and Structural Biology, School of Medicine, Case Western Reserve University, Cleveland, OH 44106, USA</nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea>Department of Pharmacology and Cleveland Center for Membrane and Structural Biology, School of Medicine, Case Western Reserve University, Cleveland, OH 44106</wicri:regionArea><placeName><region type="state">Ohio</region></placeName></affiliation></author><author><name sortKey="Serrano, Maria Luisa" sort="Serrano, Maria Luisa" uniqKey="Serrano M" first="Maria Luisa" last="Serrano">Maria Luisa Serrano</name><affiliation wicri:level="1"><nlm:aff id="A2">Unidad de Química Medicinal, Facultad de Farmacia, Universidad Central de Venezuela, Caracas, Venezuela</nlm:aff><country xml:lang="fr">Venezuela</country><wicri:regionArea>Unidad de Química Medicinal, Facultad de Farmacia, Universidad Central de Venezuela, Caracas</wicri:regionArea><wicri:noRegion>Caracas</wicri:noRegion></affiliation></author><author><name sortKey="Pujol, Flor Helene" sort="Pujol, Flor Helene" uniqKey="Pujol F" first="Flor Helene" last="Pujol">Flor Helene Pujol</name><affiliation wicri:level="1"><nlm:aff id="A3">Laboratorio de Virología Molecular, Centro de Microbiología y Biología Celular, Instituto Venezolano de Investigaciones Científicas, Caracas, Venezuela</nlm:aff><country xml:lang="fr">Venezuela</country><wicri:regionArea>Laboratorio de Virología Molecular, Centro de Microbiología y Biología Celular, Instituto Venezolano de Investigaciones Científicas, Caracas</wicri:regionArea><wicri:noRegion>Caracas</wicri:noRegion></affiliation></author><author><name sortKey="Rangel, Hector Rafael" sort="Rangel, Hector Rafael" uniqKey="Rangel H" first="Hector Rafael" last="Rangel">Hector Rafael Rangel</name><affiliation wicri:level="1"><nlm:aff id="A3">Laboratorio de Virología Molecular, Centro de Microbiología y Biología Celular, Instituto Venezolano de Investigaciones Científicas, Caracas, Venezuela</nlm:aff><country xml:lang="fr">Venezuela</country><wicri:regionArea>Laboratorio de Virología Molecular, Centro de Microbiología y Biología Celular, Instituto Venezolano de Investigaciones Científicas, Caracas</wicri:regionArea><wicri:noRegion>Caracas</wicri:noRegion></affiliation></author></analytic><series><title level="j">EXCLI Journal</title><idno type="eISSN">1611-2156</idno><imprint><date when="2020">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>Direct-acting antivirals are effective tools to control viral infections. SARS-CoV-2 is a coronavirus associated with the epidemiological outbreak in late 2019. Previous reports showed that HIV-1 protease inhibitors could block SARS-CoV main protease. Based on that and using an <italic>in silico</italic> approach, we evaluated SARS-CoV-2 main protease as a target for HIV-1 protease inhibitors to reveal the structural features related to their antiviral effect. Our results showed that several HIV inhibitors such as lopinavir, ritonavir, and saquinavir produce strong interaction with the active site of SARS-CoV-2 main protease. Furthermore, broad library protease inhibitors obtained from PubChem and ZINC (<ext-link ext-link-type="uri" xlink:href="www.zinc.docking.org">www.zinc.docking.org</ext-link>) were evaluated. Our analysis revealed 20 compounds that could be clustered into three groups based on their chemical features. Then, these structures could serve as leading compounds to develop a series of derivatives optimizing their activity against SARS-CoV-2 and other coronaviruses. Altogether, the results presented in this work contribute to gain a deep understanding of the molecular pharmacology of SARS-CoV-2 treatment and validate the use of protease inhibitors against SARS-CoV-2.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="De Wilde, Ah" uniqKey="De Wilde A">AH de Wilde</name></author><author><name sortKey="Jochmans, D" uniqKey="Jochmans D">D Jochmans</name></author><author><name sortKey="Posthuma, Cc" uniqKey="Posthuma C">CC Posthuma</name></author><author><name sortKey="Zevenhoven Dobbe, Jc" uniqKey="Zevenhoven Dobbe J">JC Zevenhoven-Dobbe</name></author><author><name sortKey="Van Nieuwkoop, S" uniqKey="Van Nieuwkoop S">S van Nieuwkoop</name></author><author><name sortKey="Bestebroer, Tm" uniqKey="Bestebroer T">TM Bestebroer</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="De Wit, E" uniqKey="De Wit E">E de Wit</name></author><author><name sortKey="Feldmann, F" 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name="États-Unis"><region name="Ohio"><name sortKey="Ortega, Joseph Thomas" sort="Ortega, Joseph Thomas" uniqKey="Ortega J" first="Joseph Thomas" last="Ortega">Joseph Thomas Ortega</name></region></country><country name="Venezuela"><noRegion><name sortKey="Serrano, Maria Luisa" sort="Serrano, Maria Luisa" uniqKey="Serrano M" first="Maria Luisa" last="Serrano">Maria Luisa Serrano</name></noRegion><name sortKey="Pujol, Flor Helene" sort="Pujol, Flor Helene" uniqKey="Pujol F" first="Flor Helene" last="Pujol">Flor Helene Pujol</name><name sortKey="Rangel, Hector Rafael" sort="Rangel, Hector Rafael" uniqKey="Rangel H" first="Hector Rafael" last="Rangel">Hector Rafael Rangel</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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