Binding Free Energy (BFE) Calculations and Quantitative Structure-Activity Relationship (QSAR) Analysis of

Animals Dose-Response Relationship, Drug Helminth Proteins / antagonists & inhibitors Histone Deacetylase Inhibitors / chemistry Histone Deacetylases / chemistry Molecular Conformation Molecular Docking Simulation Molecular Dynamics Simulation Protein Binding Quantitative Structure-Activity Relationship Reproducibility of Results Schistosoma mansoni / enzymology
Schistosoma mansoni binding free energy calculations histone deacetylase inhibitors quantitative structure–activity relationship (QSAR)

Journal

Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009

Informations de publication

Date de publication:
28 Apr 2021
Historique:
received: 31 03 2021
revised: 23 04 2021
accepted: 25 04 2021
entrez: 30 4 2021
pubmed: 1 5 2021
medline: 25 5 2021
Statut: epublish

Résumé

Histone-modifying proteins have been identified as promising targets to treat several diseases including cancer and parasitic ailments.

Identifiants

DOI: 10.3390/molecules26092584 PMID: 33925246 PMC: PMC8125515
pubmed: 33925246
pii: molecules26092584
doi: 10.3390/molecules26092584
pmc: PMC8125515
pii:
doi:

Substances chimiques

Helminth Proteins 0
Histone Deacetylase Inhibitors 0
Histone Deacetylases EC 3.5.1.98

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

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Auteurs

Conrad V Simoben (CV)

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.
ORCID: 0000-0002-5958-6961

Ehab Ghazy (E)

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.

Patrik Zeyen (P)

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.

Salma Darwish (S)

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.

Matthias Schmidt (M)

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.
ORCID: 0000-0003-3876-2695

Christophe Romier (C)

Département de Biologie Structurale Intégrative, Institut de Génétique et Biologie Moléculaire et Cellulaire (IGBMC), University of Strasbourg, CNRS, INSERM, 1 rue Laurent Fries, CEDEX, 67404 Illkirch, France.

Dina Robaa (D)

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.

Wolfgang Sippl (W)

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.
ORCID: 0000-0002-5985-9261

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Classifications MeSH

questionsmedicales.fr › Eucaryotes › Animaux › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes toxicologiques › Relation dose-effet des médicaments › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines d'helminthes › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Inhibiteurs de désacétylase d'histone › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Amidohydrolases › Histone deacetylases › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Métabolisme › Liaison aux protéines › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Relation quantitative structure-activité › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Environnement et santé publique › Santé publique › Méthodes épidémiologiques › Méthodologie en recherche épidémiologique › Reproductibilité des résultats › Binding Free Energy (BFE) Calculations and...
questionsmedicales.fr › Eucaryotes › Animaux › Invertébrés › Helminthes › Plathelminthes › Trematoda › Schistosomatidae › Schistosoma › Schistosoma mansoni › Binding Free Energy (BFE) Calculations and...