MaghrebDataLibMedV2, Main, Exploration, bibRecord, 000526

Identification of New Potent Acetylcholinesterase Inhibitors Using Virtual Screening and in vitro Approaches.

Identifieur interne : 000526 ( Main/Exploration ); précédent : 000525; suivant : 000527

Identification of New Potent Acetylcholinesterase Inhibitors Using Virtual Screening and in vitro Approaches.

Auteurs : El Hassen Mokrani [Algérie] ; Abderrahmane Bensegueni [Algérie] ; Ludovic Chaput [France] ; Claire Beauvineau [France] ; Hanane Djeghim [Algérie] ; Liliane Mouawad [France]

Source :

Molecular informatics [ 1868-1751 ] ; 2019.

RBID : pubmed:30725535

Descripteurs français

KwdFr :
- Acetylcholinesterase (métabolisme), Anticholinestérasiques (analyse), Anticholinestérasiques (pharmacologie), Humains (MeSH), Maladie d'Alzheimer (métabolisme), Maladie d'Alzheimer (traitement médicamenteux), Simulation de docking moléculaire (MeSH), Structure moléculaire (MeSH), Évaluation préclinique de médicament (méthodes).
MESH :
- analyse : Anticholinestérasiques.
- métabolisme : Acetylcholinesterase, Maladie d'Alzheimer.
- méthodes : Évaluation préclinique de médicament.
- pharmacologie : Anticholinestérasiques.
- traitement médicamenteux : Maladie d'Alzheimer.
- Humains, Simulation de docking moléculaire, Structure moléculaire.

English descriptors

KwdEn :
- Acetylcholinesterase (metabolism), Alzheimer Disease (drug therapy), Alzheimer Disease (metabolism), Cholinesterase Inhibitors (analysis), Cholinesterase Inhibitors (pharmacology), Drug Evaluation, Preclinical (methods), Humans (MeSH), Molecular Docking Simulation (MeSH), Molecular Structure (MeSH).
MESH :
- chemical , analysis : Cholinesterase Inhibitors.
- chemical , metabolism : Acetylcholinesterase.
- drug therapy : Alzheimer Disease.
- metabolism : Alzheimer Disease.
- methods : Drug Evaluation, Preclinical.
- chemical , pharmacology : Cholinesterase Inhibitors.
- Humans, Molecular Docking Simulation, Molecular Structure.

Abstract

Acetylcholinesterase (AChE) is currently the most favorable target for the symptomatic treatment and reduction of Alzheimer's disease (AD). In order to identify new potent inhibitors of this enzyme, we describe herein a new structure-based virtual screening (SBVS) using the Institut Curie-CNRS chemical library (ICCL), which contained at the screening date 14307 compounds. The strategy undertaken in this work consisted of the use of several docking programs in SBVS calculations followed by the application of a consensus method (vSDC) and a scrupulous visual analysis. It allowed us to obtain a high degree of success, with a yield of almost 86 %, since 12 hits were identified among only 14 molecules tested in vitro. Still more remarkably, 6 of these hits were more active than galantamine, the reference inhibitor. These hits were predicted to have good ADMET properties. The two most promising compounds can serve as leads for AD treatment.

DOI: 10.1002/minf.201800118
PubMed: 30725535

Affiliations:

Links toward previous steps (curation, corpus...)

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Le document en format XML

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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Acetylcholinesterase (metabolism)</term>
<term>Alzheimer Disease (drug therapy)</term>
<term>Alzheimer Disease (metabolism)</term>
<term>Cholinesterase Inhibitors (analysis)</term>
<term>Cholinesterase Inhibitors (pharmacology)</term>
<term>Drug Evaluation, Preclinical (methods)</term>
<term>Humans (MeSH)</term>
<term>Molecular Docking Simulation (MeSH)</term>
<term>Molecular Structure (MeSH)</term>
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<term>Anticholinestérasiques (analyse)</term>
<term>Anticholinestérasiques (pharmacologie)</term>
<term>Humains (MeSH)</term>
<term>Maladie d'Alzheimer (métabolisme)</term>
<term>Maladie d'Alzheimer (traitement médicamenteux)</term>
<term>Simulation de docking moléculaire (MeSH)</term>
<term>Structure moléculaire (MeSH)</term>
<term>Évaluation préclinique de médicament (méthodes)</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="analysis" xml:lang="en"><term>Cholinesterase Inhibitors</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Acetylcholinesterase</term>
</keywords>
<keywords scheme="MESH" qualifier="analyse" xml:lang="fr"><term>Anticholinestérasiques</term>
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<keywords scheme="MESH" qualifier="traitement médicamenteux" xml:lang="fr"><term>Maladie d'Alzheimer</term>
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<term>Molecular Docking Simulation</term>
<term>Molecular Structure</term>
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<front><div type="abstract" xml:lang="en">Acetylcholinesterase (AChE) is currently the most favorable target for the symptomatic treatment and reduction of Alzheimer's disease (AD). In order to identify new potent inhibitors of this enzyme, we describe herein a new structure-based virtual screening (SBVS) using the Institut Curie-CNRS chemical library (ICCL), which contained at the screening date 14307 compounds. The strategy undertaken in this work consisted of the use of several docking programs in SBVS calculations followed by the application of a consensus method (vSDC) and a scrupulous visual analysis. It allowed us to obtain a high degree of success, with a yield of almost 86 %, since 12 hits were identified among only 14 molecules tested in vitro. Still more remarkably, 6 of these hits were more active than galantamine, the reference inhibitor. These hits were predicted to have good ADMET properties. The two most promising compounds can serve as leads for AD treatment.</div>
</front>
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<tree><country name="Algérie"><noRegion><name sortKey="Mokrani, El Hassen" sort="Mokrani, El Hassen" uniqKey="Mokrani E" first="El Hassen" last="Mokrani">El Hassen Mokrani</name>
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<name sortKey="Bensegueni, Abderrahmane" sort="Bensegueni, Abderrahmane" uniqKey="Bensegueni A" first="Abderrahmane" last="Bensegueni">Abderrahmane Bensegueni</name>
<name sortKey="Djeghim, Hanane" sort="Djeghim, Hanane" uniqKey="Djeghim H" first="Hanane" last="Djeghim">Hanane Djeghim</name>
<name sortKey="Djeghim, Hanane" sort="Djeghim, Hanane" uniqKey="Djeghim H" first="Hanane" last="Djeghim">Hanane Djeghim</name>
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<name sortKey="Beauvineau, Claire" sort="Beauvineau, Claire" uniqKey="Beauvineau C" first="Claire" last="Beauvineau">Claire Beauvineau</name>
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<name sortKey="Chaput, Ludovic" sort="Chaput, Ludovic" uniqKey="Chaput L" first="Ludovic" last="Chaput">Ludovic Chaput</name>
<name sortKey="Chaput, Ludovic" sort="Chaput, Ludovic" uniqKey="Chaput L" first="Ludovic" last="Chaput">Ludovic Chaput</name>
<name sortKey="Mouawad, Liliane" sort="Mouawad, Liliane" uniqKey="Mouawad L" first="Liliane" last="Mouawad">Liliane Mouawad</name>
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Identification of New Potent Acetylcholinesterase Inhibitors Using Virtual Screening and in vitro Approaches.

Identification of New Potent Acetylcholinesterase Inhibitors Using Virtual Screening and in vitro Approaches.

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