Essential ingredients for rational drug design.

Crystallography, X-Ray Cyclin-Dependent Kinases / antagonists & inhibitors Drug Design Enzyme Inhibitors / chemistry Heterocyclic Compounds / chemistry Humans Ligands Models, Molecular Molecular Conformation Phosphatidylinositol 3-Kinases / metabolism Protein Binding
CSD Conformation Dipole-dipole interaction Dunitz interaction NMR

Journal

Bioorganic & medicinal chemistry letters
ISSN: 1464-3405
Titre abrégé: Bioorg Med Chem Lett
Pays: England
ID NLM: 9107377

Informations de publication

Date de publication:
15 10 2019
Historique:
received: 28 06 2019
revised: 03 09 2019
accepted: 04 09 2019
pubmed: 16 9 2019
medline: 23 10 2020
entrez: 16 9 2019
Statut: ppublish

Résumé

This short review focuses on three aspects of rational drug design that we consider of utmost importance: the conformation of small molecules in solid form, the conformation of small molecules in solution and lesser studied interactions in protein-ligand complexes. Using examples from recent literature, we will illustrate these different aspects and how they have contributed to the discovery of potent modulators.

Identifiants

DOI: 10.1016/j.bmcl.2019.126674 PMID: 31521476
pubmed: 31521476
pii: S0960-894X(19)30624-9
doi: 10.1016/j.bmcl.2019.126674
pii:
doi:

Substances chimiques

Enzyme Inhibitors 0
Heterocyclic Compounds 0
Ligands 0
Cyclin-Dependent Kinases EC 2.7.11.22

Types de publication

Journal Article Review

Langues

eng

Sous-ensembles de citation

IM

Pagination

126674

Informations de copyright

Copyright © 2019 Elsevier Ltd. All rights reserved.

Auteurs

Ashley Jarvis (A)

Evotec (U.K.) Ltd., 114 Innovation Drive, Milton Park, Abingdon, Oxfordshire OX14 4RZ, United Kingdom.

Gilles Ouvry (G)

Evotec (U.K.) Ltd., 114 Innovation Drive, Milton Park, Abingdon, Oxfordshire OX14 4RZ, United Kingdom. Electronic address: gilles.ouvry@evotec.com.

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Classifications MeSH

questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Cristallographie aux rayons X › Essential ingredients for rational drug design.
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines et peptides de signalisation intracellulaire › Protein-Serine-Threonine Kinases › Proline-directed protein kinases › Kinases cyclines-dépendantes › Essential ingredients for rational drug design.
questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Conception de médicament › Essential ingredients for rational drug design.
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Essential ingredients for rational drug design.
questionsmedicales.fr › Composés hétérocycliques › Essential ingredients for rational drug design.
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Essential ingredients for rational drug design.
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Essential ingredients for rational drug design.
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles moléculaires › Essential ingredients for rational drug design.
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Essential ingredients for rational drug design.
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines et peptides de signalisation intracellulaire › Phosphatidylinositol 3-kinases › Essential ingredients for rational drug design.
questionsmedicales.fr › Métabolisme › Liaison aux protéines › Essential ingredients for rational drug design.