Revealing binding selectivity of inhibitors toward bromodomain-containing proteins 2 and 4 using multiple short molecular dynamics simulations and free energy analyses.

Cell Cycle Proteins / antagonists & inhibitors Molecular Dynamics Simulation Protein Binding Transcription Factors / antagonists & inhibitors
Bromodomain-containing proteins 2 and 4 MM-GBSA MSMD binding selectivity principal component analysis

Journal

SAR and QSAR in environmental research
ISSN: 1029-046X
Titre abrégé: SAR QSAR Environ Res
Pays: England
ID NLM: 9440156

Informations de publication

Date de publication:
03 May 2020
Historique:
entrez: 5 6 2020
pubmed: 5 6 2020
medline: 25 9 2020
Statut: ppublish

Résumé

Emerging evidences indicate bromodomain-containing proteins 2 and 4 (BRD2 and BRD4) play critical roles in cancers, inflammations, cardiovascular diseases and other pathologies. Multiple short molecular dynamics (MSMD) simulations combined with molecular mechanics generalized Born surface area (MM-GBSA) method were applied to investigate the binding selectivity of three inhibitors 87D, 88M and 89G towards BRD2 over BRD4. The root-mean-square fluctuation (RMSF) analysis indicates that the structural flexibility of BRD4 is stronger than that of BRD2. Moreover the calculated distances between the C

Identifiants

DOI: 10.1080/1062936X.2020.1748107 PMID: 32496901
pubmed: 32496901
doi: 10.1080/1062936X.2020.1748107
doi:

Substances chimiques

BRD2 protein, human 0
BRD4 protein, human 0
Cell Cycle Proteins 0
Transcription Factors 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

373-398

Auteurs

L F Wang (LF)

School of Science, Shandong Jiaotong University , Jinan, China.
ORCID: 0000-0002-0627-8877

Y Wang (Y)

School of Science, Shandong Jiaotong University , Jinan, China.

Z Y Yang (ZY)

Department of Physics, Jiangxi Agricultural University , Nanchang, China.

J Zhao (J)

School of Science, Shandong Jiaotong University , Jinan, China.

H B Sun (HB)

School of Science, Shandong Jiaotong University , Jinan, China.

S L Wu (SL)

School of Science, Shandong Jiaotong University , Jinan, China.

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Classifications MeSH

questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines du cycle cellulaire › Revealing binding selectivity of inhibitors...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Revealing binding selectivity of inhibitors...
questionsmedicales.fr › Métabolisme › Liaison aux protéines › Revealing binding selectivity of inhibitors...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Facteurs de transcription › Revealing binding selectivity of inhibitors...