Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
Identifieur interne : 003844 ( Ncbi/Merge ); précédent : 003843; suivant : 003845Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
Auteurs : Satish N. Dighe [Australie] ; Girdhar Singh Deora [Australie] ; Eugenio De La Mora [France] ; Florian Nachon [France] ; Stephen Chan [Australie] ; Marie-Odile Parat [Australie] ; Xavier Brazzolotto [France] ; Benjamin P. Ross [Australie]Source :
- Journal of medicinal chemistry [ 1520-4804 ] ; 2016.
Descripteurs français
- KwdFr :
- Anticholinestérasiques (), Anticholinestérasiques (pharmacologie), Anticholinestérasiques (synthèse chimique), Butyrylcholine esterase (métabolisme), Découverte de médicament, Humains, Maladie d'Alzheimer (métabolisme), Maladie d'Alzheimer (traitement médicamenteux), Modèles moléculaires, Relation dose-effet des médicaments, Relation structure-activité, Structure moléculaire, Évaluation préclinique de médicament.
- MESH :
- métabolisme : Butyrylcholine esterase, Maladie d'Alzheimer.
- pharmacologie : Anticholinestérasiques.
- synthèse chimique : Anticholinestérasiques.
- traitement médicamenteux : Maladie d'Alzheimer.
- Anticholinestérasiques, Découverte de médicament, Humains, Modèles moléculaires, Relation dose-effet des médicaments, Relation structure-activité, Structure moléculaire, Évaluation préclinique de médicament.
English descriptors
- KwdEn :
- Alzheimer Disease (drug therapy), Alzheimer Disease (metabolism), Butyrylcholinesterase (metabolism), Cholinesterase Inhibitors (chemical synthesis), Cholinesterase Inhibitors (chemistry), Cholinesterase Inhibitors (pharmacology), Dose-Response Relationship, Drug, Drug Discovery, Drug Evaluation, Preclinical, Humans, Models, Molecular, Molecular Structure, Structure-Activity Relationship.
- MESH :
- chemical , chemical synthesis : Cholinesterase Inhibitors.
- chemical , chemistry : Cholinesterase Inhibitors.
- chemical , metabolism : Butyrylcholinesterase.
- drug therapy : Alzheimer Disease.
- metabolism : Alzheimer Disease.
- chemical , pharmacology : Cholinesterase Inhibitors.
- Dose-Response Relationship, Drug, Drug Discovery, Drug Evaluation, Preclinical, Humans, Models, Molecular, Molecular Structure, Structure-Activity Relationship.
Abstract
Structure-based virtual screening of two libraries containing 567 981 molecules was used to discover novel, selective BuChE inhibitors, which are potentially superior symptomatic treatments in late-stage Alzheimer's disease. Compound 16 was identified as a highly selective submicromolar inhibitor of BuChE (huBuChE IC50 = 0.443 μM) with high permeability in the PAMPA-BBB model. The X-ray crystal structure of huBuChE in complex with 16 revealed the atomic-level interactions and offers opportunities for further development of the series.
DOI: 10.1021/acs.jmedchem.6b00356
PubMed: 27405689
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pubmed:27405689Le document en format XML
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Dighe</name><affiliation wicri:level="1"><nlm:affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072</wicri:regionArea><wicri:noRegion>Queensland 4072</wicri:noRegion></affiliation></author><author><name sortKey="Deora, Girdhar Singh" sort="Deora, Girdhar Singh" uniqKey="Deora G" first="Girdhar Singh" last="Deora">Girdhar Singh Deora</name><affiliation wicri:level="1"><nlm:affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072</wicri:regionArea><wicri:noRegion>Queensland 4072</wicri:noRegion></affiliation></author><author><name sortKey="De La Mora, Eugenio" sort="De La Mora, Eugenio" uniqKey="De La Mora E" first="Eugenio" last="De La Mora">Eugenio De La Mora</name><affiliation wicri:level="4"><nlm:affiliation>Institut de Biologie Structurale (IBS), Université Grenoble Alpes, CEA, CNRS, 38044 Grenoble, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Institut de Biologie Structurale (IBS), Université Grenoble Alpes, CEA, CNRS, 38044 Grenoble</wicri:regionArea><wicri:noRegion>38044 Grenoble</wicri:noRegion><placeName><settlement type="city">Grenoble</settlement><region type="region" nuts="2">Auvergne-Rhône-Alpes</region><region type="old region" nuts="2">Rhône-Alpes</region><settlement type="city">Grenoble</settlement></placeName><orgName type="university">Université Grenoble-Alpes</orgName></affiliation></author><author><name sortKey="Nachon, Florian" sort="Nachon, Florian" uniqKey="Nachon F" first="Florian" last="Nachon">Florian Nachon</name><affiliation wicri:level="1"><nlm:affiliation>Département de Toxicologie et Risques Chimiques, Institut de Recherche Biomédicale des Armées , 91223 Brétigny sur Orge, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Département de Toxicologie et Risques Chimiques, Institut de Recherche Biomédicale des Armées , 91223 Brétigny sur Orge</wicri:regionArea><wicri:noRegion>91223 Brétigny sur Orge</wicri:noRegion><wicri:noRegion>91223 Brétigny sur Orge</wicri:noRegion></affiliation></author><author><name sortKey="Chan, Stephen" sort="Chan, Stephen" uniqKey="Chan S" first="Stephen" last="Chan">Stephen Chan</name><affiliation wicri:level="1"><nlm:affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072</wicri:regionArea><wicri:noRegion>Queensland 4072</wicri:noRegion></affiliation></author><author><name sortKey="Parat, Marie Odile" sort="Parat, Marie Odile" uniqKey="Parat M" first="Marie-Odile" last="Parat">Marie-Odile Parat</name><affiliation wicri:level="1"><nlm:affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072</wicri:regionArea><wicri:noRegion>Queensland 4072</wicri:noRegion></affiliation></author><author><name sortKey="Brazzolotto, Xavier" sort="Brazzolotto, Xavier" uniqKey="Brazzolotto X" first="Xavier" last="Brazzolotto">Xavier Brazzolotto</name><affiliation wicri:level="1"><nlm:affiliation>Département de Toxicologie et Risques Chimiques, Institut de Recherche Biomédicale des Armées , 91223 Brétigny sur Orge, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Département de Toxicologie et Risques Chimiques, Institut de Recherche Biomédicale des Armées , 91223 Brétigny sur Orge</wicri:regionArea><wicri:noRegion>91223 Brétigny sur Orge</wicri:noRegion><wicri:noRegion>91223 Brétigny sur Orge</wicri:noRegion></affiliation></author><author><name sortKey="Ross, Benjamin P" sort="Ross, Benjamin P" uniqKey="Ross B" first="Benjamin P" last="Ross">Benjamin P. Ross</name><affiliation wicri:level="1"><nlm:affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072</wicri:regionArea><wicri:noRegion>Queensland 4072</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of medicinal chemistry</title><idno type="eISSN">1520-4804</idno><imprint><date when="2016" type="published">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Alzheimer Disease (drug therapy)</term><term>Alzheimer Disease (metabolism)</term><term>Butyrylcholinesterase (metabolism)</term><term>Cholinesterase Inhibitors (chemical synthesis)</term><term>Cholinesterase Inhibitors (chemistry)</term><term>Cholinesterase Inhibitors (pharmacology)</term><term>Dose-Response Relationship, Drug</term><term>Drug Discovery</term><term>Drug Evaluation, Preclinical</term><term>Humans</term><term>Models, Molecular</term><term>Molecular Structure</term><term>Structure-Activity Relationship</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Anticholinestérasiques ()</term><term>Anticholinestérasiques (pharmacologie)</term><term>Anticholinestérasiques (synthèse chimique)</term><term>Butyrylcholine esterase (métabolisme)</term><term>Découverte de médicament</term><term>Humains</term><term>Maladie d'Alzheimer (métabolisme)</term><term>Maladie d'Alzheimer (traitement médicamenteux)</term><term>Modèles moléculaires</term><term>Relation dose-effet des médicaments</term><term>Relation structure-activité</term><term>Structure moléculaire</term><term>Évaluation préclinique de médicament</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemical synthesis" xml:lang="en"><term>Cholinesterase Inhibitors</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Cholinesterase Inhibitors</term></keywords><keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Butyrylcholinesterase</term></keywords><keywords scheme="MESH" qualifier="drug therapy" xml:lang="en"><term>Alzheimer Disease</term></keywords><keywords scheme="MESH" qualifier="metabolism" xml:lang="en"><term>Alzheimer Disease</term></keywords><keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Butyrylcholine esterase</term><term>Maladie d'Alzheimer</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Anticholinestérasiques</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Cholinesterase Inhibitors</term></keywords><keywords scheme="MESH" qualifier="synthèse chimique" xml:lang="fr"><term>Anticholinestérasiques</term></keywords><keywords scheme="MESH" qualifier="traitement médicamenteux" xml:lang="fr"><term>Maladie d'Alzheimer</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Dose-Response Relationship, Drug</term><term>Drug Discovery</term><term>Drug Evaluation, Preclinical</term><term>Humans</term><term>Models, Molecular</term><term>Molecular Structure</term><term>Structure-Activity Relationship</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Anticholinestérasiques</term><term>Découverte de médicament</term><term>Humains</term><term>Modèles moléculaires</term><term>Relation dose-effet des médicaments</term><term>Relation structure-activité</term><term>Structure moléculaire</term><term>Évaluation préclinique de médicament</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Structure-based virtual screening of two libraries containing 567 981 molecules was used to discover novel, selective BuChE inhibitors, which are potentially superior symptomatic treatments in late-stage Alzheimer's disease. Compound 16 was identified as a highly selective submicromolar inhibitor of BuChE (huBuChE IC50 = 0.443 μM) with high permeability in the PAMPA-BBB model. The X-ray crystal structure of huBuChE in complex with 16 revealed the atomic-level interactions and offers opportunities for further development of the series.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">27405689</PMID><DateCreated><Year>2016</Year><Month>08</Month><Day>25</Day></DateCreated><DateCompleted><Year>2017</Year><Month>06</Month><Day>06</Day></DateCompleted><DateRevised><Year>2017</Year><Month>11</Month><Day>16</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1520-4804</ISSN><JournalIssue CitedMedium="Internet"><Volume>59</Volume><Issue>16</Issue><PubDate><Year>2016</Year><Month>Aug</Month><Day>25</Day></PubDate></JournalIssue><Title>Journal of medicinal chemistry</Title><ISOAbbreviation>J. Med. Chem.</ISOAbbreviation></Journal><ArticleTitle>Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.</ArticleTitle><Pagination><MedlinePgn>7683-9</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/acs.jmedchem.6b00356</ELocationID><Abstract><AbstractText>Structure-based virtual screening of two libraries containing 567 981 molecules was used to discover novel, selective BuChE inhibitors, which are potentially superior symptomatic treatments in late-stage Alzheimer's disease. Compound 16 was identified as a highly selective submicromolar inhibitor of BuChE (huBuChE IC50 = 0.443 μM) with high permeability in the PAMPA-BBB model. The X-ray crystal structure of huBuChE in complex with 16 revealed the atomic-level interactions and offers opportunities for further development of the series.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Dighe</LastName><ForeName>Satish N</ForeName><Initials>SN</Initials><AffiliationInfo><Affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Deora</LastName><ForeName>Girdhar Singh</ForeName><Initials>GS</Initials><AffiliationInfo><Affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>De la Mora</LastName><ForeName>Eugenio</ForeName><Initials>E</Initials><AffiliationInfo><Affiliation>Institut de Biologie Structurale (IBS), Université Grenoble Alpes, CEA, CNRS, 38044 Grenoble, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Nachon</LastName><ForeName>Florian</ForeName><Initials>F</Initials><AffiliationInfo><Affiliation>Département de Toxicologie et Risques Chimiques, Institut de Recherche Biomédicale des Armées , 91223 Brétigny sur Orge, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Chan</LastName><ForeName>Stephen</ForeName><Initials>S</Initials><AffiliationInfo><Affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Parat</LastName><ForeName>Marie-Odile</ForeName><Initials>MO</Initials><AffiliationInfo><Affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Brazzolotto</LastName><ForeName>Xavier</ForeName><Initials>X</Initials><AffiliationInfo><Affiliation>Département de Toxicologie et Risques Chimiques, Institut de Recherche Biomédicale des Armées , 91223 Brétigny sur Orge, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Ross</LastName><ForeName>Benjamin P</ForeName><Initials>BP</Initials><AffiliationInfo><Affiliation>School of Pharmacy, The University of Queensland , Brisbane, Queensland 4072, Australia.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2016</Year><Month>07</Month><Day>26</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Med Chem</MedlineTA><NlmUniqueID>9716531</NlmUniqueID><ISSNLinking>0022-2623</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D002800">Cholinesterase Inhibitors</NameOfSubstance></Chemical><Chemical><RegistryNumber>EC 3.1.1.-</RegistryNumber><NameOfSubstance UI="D002091">Butyrylcholinesterase</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName UI="D000544" MajorTopicYN="N">Alzheimer Disease</DescriptorName><QualifierName UI="Q000188" MajorTopicYN="Y">drug therapy</QualifierName><QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D002091" MajorTopicYN="N">Butyrylcholinesterase</DescriptorName><QualifierName UI="Q000378" MajorTopicYN="Y">metabolism</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D002800" MajorTopicYN="N">Cholinesterase Inhibitors</DescriptorName><QualifierName UI="Q000138" MajorTopicYN="N">chemical synthesis</QualifierName><QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName><QualifierName UI="Q000494" MajorTopicYN="Y">pharmacology</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D004305" MajorTopicYN="N">Dose-Response Relationship, Drug</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D055808" MajorTopicYN="Y">Drug Discovery</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D004353" MajorTopicYN="N">Drug Evaluation, Preclinical</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D006801" MajorTopicYN="N">Humans</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D008958" MajorTopicYN="N">Models, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D015394" MajorTopicYN="N">Molecular Structure</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D013329" MajorTopicYN="N">Structure-Activity Relationship</DescriptorName></MeshHeading></MeshHeadingList></MedlineCitation><PubmedData><History><PubMedPubDate 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Dighe</name></noRegion><name sortKey="Chan, Stephen" sort="Chan, Stephen" uniqKey="Chan S" first="Stephen" last="Chan">Stephen Chan</name><name sortKey="Deora, Girdhar Singh" sort="Deora, Girdhar Singh" uniqKey="Deora G" first="Girdhar Singh" last="Deora">Girdhar Singh Deora</name><name sortKey="Parat, Marie Odile" sort="Parat, Marie Odile" uniqKey="Parat M" first="Marie-Odile" last="Parat">Marie-Odile Parat</name><name sortKey="Ross, Benjamin P" sort="Ross, Benjamin P" uniqKey="Ross B" first="Benjamin P" last="Ross">Benjamin P. Ross</name></country><country name="France"><region name="Auvergne-Rhône-Alpes"><name sortKey="De La Mora, Eugenio" sort="De La Mora, Eugenio" uniqKey="De La Mora E" first="Eugenio" last="De La Mora">Eugenio De La Mora</name></region><name sortKey="Brazzolotto, Xavier" sort="Brazzolotto, Xavier" uniqKey="Brazzolotto X" first="Xavier" last="Brazzolotto">Xavier Brazzolotto</name><name sortKey="Nachon, Florian" sort="Nachon, Florian" uniqKey="Nachon F" first="Florian" last="Nachon">Florian Nachon</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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HfdIndexSelect -h $EXPLOR_AREA/Data/Ncbi/Merge/RBID.i -Sk "pubmed:27405689" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Ncbi/Merge/biblio.hfd \
| NlmPubMed2Wicri -a AustralieFrV1
| This area was generated with Dilib version V0.6.33. |  |