Rigorous Computational Study Reveals What Docking Overlooks: Double Trouble from Membrane Association in Protein Kinase C Modulators.

Drug Design Ligands Molecular Dynamics Simulation Phosphorylation Protein Kinase C / metabolism

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
23 11 2020
Historique:
pubmed: 12 9 2020
medline: 22 6 2021
entrez: 11 9 2020
Statut: ppublish

Résumé

Increasing protein kinase C (PKC) activity is of potential therapeutic value. Its activation involves an interaction between the C1 domain and diacylglycerol (DAG) at intracellular membrane surfaces; DAG mimetics hold promise as new drugs. We previously developed the isophthalate derivative HMI-1a3, an effective but highly lipophilic (clog

Identifiants

DOI: 10.1021/acs.jcim.0c00624 PMID: 32915560
pubmed: 32915560
doi: 10.1021/acs.jcim.0c00624
doi:

Substances chimiques

Ligands 0
Protein Kinase C EC 2.7.11.13

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

5624-5633

Auteurs

Saara Lautala (S)

Drug Research Program, Division of Pharmaceutical Biosciences, University of Helsinki, P.O. Box 56, Viikinkaari 5 E, FI-00014 Helsinki, Finland.
ORCID: 0000-0001-5528-8839

Riccardo Provenzani (R)

Drug Research Program, Division of Pharmaceutical Chemistry and Technology, University of Helsinki, P.O. Box 56, Viikinkaari 5 E, FI-00014 Helsinki, Finland.

Artturi Koivuniemi (A)

Drug Research Program, Division of Pharmaceutical Biosciences, University of Helsinki, P.O. Box 56, Viikinkaari 5 E, FI-00014 Helsinki, Finland.

Waldemar Kulig (W)

Department of Physics, University of Helsinki, P.O. Box 64, Gustaf Hällströmin katu 2, FI-00014 Helsinki, Finland.
ORCID: 0000-0001-7568-0029

Virpi Talman (V)

Drug Research Program, Division of Pharmacology and Pharmacotherapy, University of Helsinki, P.O. Box 56, Viikinkaari 5 E, FI-00014 Helsinki, Finland.
National Heart and Lung Institute, Imperial College London, Hammersmith Campus, London W12 0NN, United Kingdom.
ORCID: 0000-0002-2702-6505

Tomasz Róg (T)

Department of Physics, University of Helsinki, P.O. Box 64, Gustaf Hällströmin katu 2, FI-00014 Helsinki, Finland.
ORCID: 0000-0001-6765-7013

Raimo K Tuominen (RK)

Drug Research Program, Division of Pharmacology and Pharmacotherapy, University of Helsinki, P.O. Box 56, Viikinkaari 5 E, FI-00014 Helsinki, Finland.
ORCID: 0000-0001-7603-0749

Jari Yli-Kauhaluoma (J)

Drug Research Program, Division of Pharmaceutical Chemistry and Technology, University of Helsinki, P.O. Box 56, Viikinkaari 5 E, FI-00014 Helsinki, Finland.
ORCID: 0000-0003-0370-7653

Alex Bunker (A)

Drug Research Program, Division of Pharmaceutical Biosciences, University of Helsinki, P.O. Box 56, Viikinkaari 5 E, FI-00014 Helsinki, Finland.
ORCID: 0000-0002-1236-9513

Articles similaires

Atomic view of photosynthetic metabolite permeability pathways and confinement in synthetic carboxysome shells.

Daipayan Sarkar, Christopher Maffeo, Markus Sutter et al.
1.00
Photosynthesis Ribulose-Bisphosphate Carboxylase Carbon Dioxide Molecular Dynamics Simulation Cyanobacteria

FBXO22 inhibits colitis and colorectal carcinogenesis by regulating the degradation of the S2448-phosphorylated form of mTOR.

Minle Li, Xuan Chen, Pengfei Qu et al.
1.00
Animals TOR Serine-Threonine Kinases Colorectal Neoplasms Colitis Mice

Regression analysis of topological indices for predicting efficacy of Alzheimer's drugs.

Tahreem Ashraf, Nazeran Idrees, Melaku Berhe Belay
1.00
Alzheimer Disease Humans Regression Analysis Quantitative Structure-Activity Relationship Drug Design

Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies.

Muhammad Atif, Humaira Zafar, Atia-Tul- Wahab et al.
1.00
Fucosyltransferases Drug Repositioning Molecular Docking Simulation Molecular Dynamics Simulation Humans

Classifications MeSH

questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Conception de médicament › Rigorous Computational Study Reveals What...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Rigorous Computational Study Reveals What...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Rigorous Computational Study Reveals What...
questionsmedicales.fr › Métabolisme › Phosphorylation › Rigorous Computational Study Reveals What...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines et peptides de signalisation intracellulaire › Protein-Serine-Threonine Kinases › Protéine kinase C › Rigorous Computational Study Reveals What...