Virtual screening and structure-based 3D pharmacophore approach to identify small-molecule inhibitors of SARS-CoV-2 M

Humans COVID-19 Molecular Docking Simulation Pharmacophore SARS-CoV-2 Peptide Hydrolases Protease Inhibitors / pharmacology
COVID-19 SARS-CoV-2 Mpro binding free energy molecular dynamics structure-based 3D pharmacophore virtual screening

Journal

Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176

Informations de publication

Date de publication:
2022
Historique:
pubmed: 23 10 2021
medline: 29 12 2022
entrez: 22 10 2021
Statut: ppublish

Résumé

The outbreak caused by a coronavirus 2 has required quick and potential treatment strategies. The main protease enzyme M

Identifiants

DOI: 10.1080/07391102.2021.1993341 PMID: 34676801
pubmed: 34676801
doi: 10.1080/07391102.2021.1993341
doi:

Substances chimiques

Peptide Hydrolases EC 3.4.-
Protease Inhibitors 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

13658-13674

Auteurs

Samia A Elseginy (SA)

Molecular Modelling Lab., Biochemistry School, Bristol University, Bristol, UK.
Green Chemistry Department, Chemical Industries Research Division, National Research Centre, Egypt.
ORCID: 0000-0002-0040-0288

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Classifications MeSH

questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Virtual screening and structure-based 3D...
questionsmedicales.fr › Maladies de l'appareil respiratoire › Infections de l'appareil respiratoire › Pneumopathie infectieuse › Pneumopathie virale › COVID-19 › Virtual screening and structure-based 3D...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Virtual screening and structure-based 3D...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles moléculaires › Pharmacophore › Virtual screening and structure-based 3D...
questionsmedicales.fr › Virus › Virus à ARN › Virus à ARN à brin positif › Nidovirales › Coronaviridae › Coronavirus › Betacoronavirus › Virus du SRAS › SARS-CoV-2 › Virtual screening and structure-based 3D...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Peptide hydrolases › Virtual screening and structure-based 3D...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Inhibiteurs de protéases › Virtual screening and structure-based 3D...