Development of anti-viral agents using molecular modeling and virtual screening techniques.
Identifieur interne : 001509 ( PubMed/Checkpoint ); précédent : 001508; suivant : 001510Development of anti-viral agents using molecular modeling and virtual screening techniques.
Auteurs : Johannes Kirchmair [Autriche] ; Simona Distinto ; Klaus Roman Liedl ; Patrick Markt ; Judith Maria Rollinger ; Daniela Schuster ; Gudrun Maria Spitzer ; Gerhard WolberSource :
- Infectious disorders drug targets [ 2212-3989 ] ; 2011.
Descripteurs français
- KwdFr :
- Antiviraux (), Antiviraux (métabolisme), Antiviraux (pharmacologie), Découverte de médicament, Humains, Modèles moléculaires, Produits biologiques (), Produits biologiques (métabolisme), Produits biologiques (pharmacologie), Relation quantitative structure-activité, Simulation de dynamique moléculaire, Simulation numérique, Tests de criblage à haut débit, Thérapie moléculaire ciblée.
- MESH :
- métabolisme : Antiviraux, Produits biologiques.
- pharmacologie : Antiviraux, Produits biologiques.
- Antiviraux, Découverte de médicament, Humains, Modèles moléculaires, Produits biologiques, Relation quantitative structure-activité, Simulation de dynamique moléculaire, Simulation numérique, Tests de criblage à haut débit, Thérapie moléculaire ciblée.
English descriptors
- KwdEn :
- Antiviral Agents (chemistry), Antiviral Agents (metabolism), Antiviral Agents (pharmacology), Biological Products (chemistry), Biological Products (metabolism), Biological Products (pharmacology), Computer Simulation, Drug Discovery, High-Throughput Screening Assays, Humans, Models, Molecular, Molecular Dynamics Simulation, Molecular Targeted Therapy, Quantitative Structure-Activity Relationship.
- MESH :
- chemical , chemistry : Antiviral Agents, Biological Products.
- chemical , metabolism : Antiviral Agents, Biological Products.
- chemical , pharmacology : Antiviral Agents, Biological Products.
- Computer Simulation, Drug Discovery, High-Throughput Screening Assays, Humans, Models, Molecular, Molecular Dynamics Simulation, Molecular Targeted Therapy, Quantitative Structure-Activity Relationship.
Abstract
Computational chemistry has always played a key role in anti-viral drug development. The challenges and the quickly rising public interest when a virus is becoming a threat has significantly influenced computational drug discovery. The most obvious example is anti-AIDS research, where HIV protease and reverse transcriptase have triggered enormous efforts in developing and improving computational methods. Methods applied to anti-viral research include (i) ligand-based approaches that rely on known active compounds to extrapolate biological activity, such as machine learning techniques or classical QSAR, (ii) structure-based methods that rely on an experimentally determined 3D structure of the targets, such as molecular docking or molecular dynamics, and (iii) universal approaches that can be applied in a structure- or ligand-based way, such as 3D QSAR or 3D pharmacophore elucidation. In this review we summarize these molecular modeling approaches as they were applied to fight anti-viral diseases and highlight their importance for anti-viral research. We discuss the role of computational chemistry in the development of small molecules as agents against HIV integrase, HIV-1 protease, HIV-1 reverse transcriptase, the influenza virus M2 channel protein, influenza virus neuraminidase, the SARS coronavirus main proteinase and spike protein, thymidine kinases of herpes viruses, hepatitis c virus proteins and other flaviviruses as well as human rhinovirus coat protein and proteases, and other picornaviridae. We highlight how computational approaches have helped in discovering anti-viral activities of natural products and give an overview on polypharmacology approaches that help to optimize drugs against several viruses or help to optimize the metabolic profile of and anti-viral drug.
DOI: 10.2174/187152611794407782
PubMed: 21303343
Affiliations:
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University of Innsbruck, Innrain 52, A-6020 Innsbruck, Austria.</nlm:affiliation><country xml:lang="fr">Autriche</country><wicri:regionArea>Department of Pharmaceutical Chemistry, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain 52, A-6020 Innsbruck</wicri:regionArea><wicri:noRegion>A-6020 Innsbruck</wicri:noRegion></affiliation></author><author><name sortKey="Distinto, Simona" sort="Distinto, Simona" uniqKey="Distinto S" first="Simona" last="Distinto">Simona Distinto</name></author><author><name sortKey="Liedl, Klaus Roman" sort="Liedl, Klaus Roman" uniqKey="Liedl K" first="Klaus Roman" last="Liedl">Klaus Roman Liedl</name></author><author><name sortKey="Markt, Patrick" sort="Markt, Patrick" uniqKey="Markt P" first="Patrick" last="Markt">Patrick Markt</name></author><author><name sortKey="Rollinger, Judith Maria" sort="Rollinger, Judith Maria" uniqKey="Rollinger J" first="Judith Maria" last="Rollinger">Judith Maria Rollinger</name></author><author><name sortKey="Schuster, Daniela" sort="Schuster, Daniela" uniqKey="Schuster D" first="Daniela" last="Schuster">Daniela Schuster</name></author><author><name sortKey="Spitzer, Gudrun Maria" sort="Spitzer, Gudrun Maria" uniqKey="Spitzer G" first="Gudrun Maria" last="Spitzer">Gudrun Maria Spitzer</name></author><author><name sortKey="Wolber, Gerhard" sort="Wolber, Gerhard" uniqKey="Wolber G" first="Gerhard" last="Wolber">Gerhard Wolber</name></author></analytic><series><title level="j">Infectious disorders drug targets</title><idno type="eISSN">2212-3989</idno><imprint><date when="2011" type="published">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antiviral Agents (chemistry)</term><term>Antiviral Agents (metabolism)</term><term>Antiviral Agents (pharmacology)</term><term>Biological Products (chemistry)</term><term>Biological Products (metabolism)</term><term>Biological Products (pharmacology)</term><term>Computer Simulation</term><term>Drug Discovery</term><term>High-Throughput Screening Assays</term><term>Humans</term><term>Models, Molecular</term><term>Molecular Dynamics Simulation</term><term>Molecular Targeted Therapy</term><term>Quantitative Structure-Activity Relationship</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Antiviraux ()</term><term>Antiviraux (métabolisme)</term><term>Antiviraux (pharmacologie)</term><term>Découverte de médicament</term><term>Humains</term><term>Modèles moléculaires</term><term>Produits biologiques ()</term><term>Produits biologiques (métabolisme)</term><term>Produits biologiques (pharmacologie)</term><term>Relation quantitative structure-activité</term><term>Simulation de dynamique moléculaire</term><term>Simulation numérique</term><term>Tests de criblage à haut débit</term><term>Thérapie moléculaire ciblée</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Antiviral Agents</term><term>Biological Products</term></keywords><keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Antiviral Agents</term><term>Biological Products</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term><term>Biological Products</term></keywords><keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Antiviraux</term><term>Produits biologiques</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antiviraux</term><term>Produits biologiques</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Computer Simulation</term><term>Drug Discovery</term><term>High-Throughput Screening Assays</term><term>Humans</term><term>Models, Molecular</term><term>Molecular Dynamics Simulation</term><term>Molecular Targeted Therapy</term><term>Quantitative Structure-Activity Relationship</term></keywords><keywords 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The challenges and the quickly rising public interest when a virus is becoming a threat has significantly influenced computational drug discovery. The most obvious example is anti-AIDS research, where HIV protease and reverse transcriptase have triggered enormous efforts in developing and improving computational methods. Methods applied to anti-viral research include (i) ligand-based approaches that rely on known active compounds to extrapolate biological activity, such as machine learning techniques or classical QSAR, (ii) structure-based methods that rely on an experimentally determined 3D structure of the targets, such as molecular docking or molecular dynamics, and (iii) universal approaches that can be applied in a structure- or ligand-based way, such as 3D QSAR or 3D pharmacophore elucidation. In this review we summarize these molecular modeling approaches as they were applied to fight anti-viral diseases and highlight their importance for anti-viral research. We discuss the role of computational chemistry in the development of small molecules as agents against HIV integrase, HIV-1 protease, HIV-1 reverse transcriptase, the influenza virus M2 channel protein, influenza virus neuraminidase, the SARS coronavirus main proteinase and spike protein, thymidine kinases of herpes viruses, hepatitis c virus proteins and other flaviviruses as well as human rhinovirus coat protein and proteases, and other picornaviridae. We highlight how computational approaches have helped in discovering anti-viral activities of natural products and give an overview on polypharmacology approaches that help to optimize drugs against several viruses or help to optimize the metabolic profile of and anti-viral drug.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">21303343</PMID><DateCompleted><Year>2011</Year><Month>06</Month><Day>16</Day></DateCompleted><DateRevised><Year>2020</Year><Month>03</Month><Day>05</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">2212-3989</ISSN><JournalIssue CitedMedium="Internet"><Volume>11</Volume><Issue>1</Issue><PubDate><Year>2011</Year><Month>Feb</Month></PubDate></JournalIssue><Title>Infectious disorders drug targets</Title><ISOAbbreviation>Infect Disord Drug Targets</ISOAbbreviation></Journal><ArticleTitle>Development of anti-viral agents using molecular modeling and virtual screening techniques.</ArticleTitle><Pagination><MedlinePgn>64-93</MedlinePgn></Pagination><Abstract><AbstractText>Computational chemistry has always played a key role in anti-viral drug development. The challenges and the quickly rising public interest when a virus is becoming a threat has significantly influenced computational drug discovery. The most obvious example is anti-AIDS research, where HIV protease and reverse transcriptase have triggered enormous efforts in developing and improving computational methods. Methods applied to anti-viral research include (i) ligand-based approaches that rely on known active compounds to extrapolate biological activity, such as machine learning techniques or classical QSAR, (ii) structure-based methods that rely on an experimentally determined 3D structure of the targets, such as molecular docking or molecular dynamics, and (iii) universal approaches that can be applied in a structure- or ligand-based way, such as 3D QSAR or 3D pharmacophore elucidation. In this review we summarize these molecular modeling approaches as they were applied to fight anti-viral diseases and highlight their importance for anti-viral research. We discuss the role of computational chemistry in the development of small molecules as agents against HIV integrase, HIV-1 protease, HIV-1 reverse transcriptase, the influenza virus M2 channel protein, influenza virus neuraminidase, the SARS coronavirus main proteinase and spike protein, thymidine kinases of herpes viruses, hepatitis c virus proteins and other flaviviruses as well as human rhinovirus coat protein and proteases, and other picornaviridae. We highlight how computational approaches have helped in discovering anti-viral activities of natural products and give an overview on polypharmacology approaches that help to optimize drugs against several viruses or help to optimize the metabolic profile of and anti-viral drug.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Kirchmair</LastName><ForeName>Johannes</ForeName><Initials>J</Initials><AffiliationInfo><Affiliation>Department of Pharmaceutical Chemistry, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain 52, A-6020 Innsbruck, Austria.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Distinto</LastName><ForeName>Simona</ForeName><Initials>S</Initials></Author><Author ValidYN="Y"><LastName>Liedl</LastName><ForeName>Klaus Roman</ForeName><Initials>KR</Initials></Author><Author ValidYN="Y"><LastName>Markt</LastName><ForeName>Patrick</ForeName><Initials>P</Initials></Author><Author ValidYN="Y"><LastName>Rollinger</LastName><ForeName>Judith Maria</ForeName><Initials>JM</Initials></Author><Author ValidYN="Y"><LastName>Schuster</LastName><ForeName>Daniela</ForeName><Initials>D</Initials></Author><Author ValidYN="Y"><LastName>Spitzer</LastName><ForeName>Gudrun Maria</ForeName><Initials>GM</Initials></Author><Author ValidYN="Y"><LastName>Wolber</LastName><ForeName>Gerhard</ForeName><Initials>G</Initials></Author></AuthorList><Language>eng</Language><GrantList CompleteYN="Y"><Grant><GrantID>P 23051</GrantID><Acronym>FWF_</Acronym><Agency>Austrian Science Fund FWF</Agency><Country>Austria</Country></Grant><Grant><GrantID>P 24587</GrantID><Acronym>FWF_</Acronym><Agency>Austrian Science Fund FWF</Agency><Country>Austria</Country></Grant></GrantList><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType><PublicationType UI="D016454">Review</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United Arab 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Spitzer</name><name sortKey="Wolber, Gerhard" sort="Wolber, Gerhard" uniqKey="Wolber G" first="Gerhard" last="Wolber">Gerhard Wolber</name></noCountry><country name="Autriche"><noRegion><name sortKey="Kirchmair, Johannes" sort="Kirchmair, Johannes" uniqKey="Kirchmair J" first="Johannes" last="Kirchmair">Johannes Kirchmair</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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