Selective inhibition mechanism of RVX-208 to the second bromodomain of bromo and extraterminal proteins: insight from microsecond molecular dynamics simulations

scientific article published on 18 August 2017

Selective inhibition mechanism of RVX-208 to the second bromodomain of bromo and extraterminal proteins: insight from microsecond molecular dynamics simulations is …
instance of (P31):
scholarly articleQ13442814

External links are
P6179Dimensions Publication ID1091230059
P356DOI10.1038/S41598-017-08909-8
P932PMC publication ID5562737
P698PubMed publication ID28821780

P50authorElaine Lai-Han LeungQ107644494
P2093author name stringYing Li
Qianqian Wang
Liang Liu
Yuwei Wang
Xiaojun Yao
Jiahui Xu
P2860cites workStructure and ligand of a histone acetyltransferase bromodomainQ22009928
The bromodomain protein Brd4 insulates chromatin from DNA damage signallingQ24294320
Selective inhibition of BET bromodomainsQ24301009
Histone recognition and large-scale structural analysis of the human bromodomain familyQ24310431
The structural basis for the recognition of acetylated histone H4 by the bromodomain of histone acetyltransferase gcn5pQ24596953
Recognition of unmethylated histone H3 lysine 4 links BHC80 to LSD1-mediated gene repressionQ27647088
Cooperative binding of two acetylation marks on a histone tail by a single bromodomainQ27657619
Discovery and characterization of small molecule inhibitors of the BET family bromodomainsQ27667834
Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET familyQ27675927
RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomainQ27680635
Selective Chemical Modulation of Gene Transcription Favors Oligodendrocyte Lineage ProgressionQ27684429
Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical TrialsQ27703736
RVX-297- a novel BD2 selective inhibitor of BET bromodomainsQ27709485
Lysine acetylation targets protein complexes and co-regulates major cellular functionsQ27860589
Targeting bromodomains: epigenetic readers of lysine acetylationQ28238635
Predictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsQ28818600
Development and testing of a general amber force fieldQ29547642
Epigenetic protein families: a new frontier for drug discoveryQ29616621
Targeting MYC dependence in cancer by inhibiting BET bromodomainsQ29617196
Molecular Dynamics Simulations and Structural Network Analysis of c-Abl and c-Src Kinase Core Proteins: Capturing Allosteric Mechanisms and Communication Pathways from Residue Centrality.Q30009131
Structural Diversity of Ligand-Binding Androgen Receptors Revealed by Microsecond Long Molecular Dynamics Simulations and Enhanced SamplingQ50591561
Does bromodomain flexibility influence histone recognition?Q50957600
Structure-based virtual screening of novel, high-affinity BRD4 inhibitorsQ57163250
Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivityQ84993045
Binding Kinetics versus Affinities in BRD4 InhibitionQ85890063
Tuning the smooth particle mesh Ewald sum: application on ionic solutions and dipolar fluidsQ85967243
Directly Binding Rather than Induced-Fit Dominated Binding Affinity Difference in (S)- and (R)-Crizotinib Bound MTH1Q87074532
Van der Waals interactions dominate ligand-protein association in a protein binding site occluded from solvent water.Q30351253
Ligand binding and circular permutation modify residue interaction network in DHFR.Q33287881
Inhibition of BET bromodomain targets genetically diverse glioblastomaQ34231228
PFI-1, a highly selective protein interaction inhibitor, targeting BET BromodomainsQ34338531
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulationsQ34531578
Residues crucial for maintaining short paths in network communication mediate signaling in proteinsQ35193500
Nonequivalent response to bromodomain-targeting BET inhibitors in oligodendrocyte cell fate decisionQ35208927
Kinase dynamics. Using ancient protein kinases to unravel a modern cancer drug's mechanismQ35509663
Small molecule inhibitors of bromodomain-acetyl-lysine interactionsQ35535791
Histone H4 acetylation required for chromatin decompaction during DNA replicationQ35902773
Interaction Networks in Protein Folding via Atomic-Resolution Experiments and Long-Time-Scale Molecular Dynamics SimulationsQ36288790
Sensitivity of human lung adenocarcinoma cell lines to targeted inhibition of BET epigenetic signaling proteinsQ36436791
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB.Q36766916
Targeting BET bromodomain proteins in solid tumorsQ37619860
OTX015 (MK-8628), a novel BET inhibitor, exhibits antitumor activity in non-small cell and small cell lung cancer models harboring different oncogenic mutationsQ37705651
Bromodomains as therapeutic targetsQ37935915
Selectivity on-target of bromodomain chemical probes by structure-guided medicinal chemistry and chemical biology.Q38837561
Picosecond to Millisecond Structural Dynamics in Human UbiquitinQ38880825
Molecular mechanism of the inhibition and remodeling of human islet amyloid polypeptide (hIAPP(1-37)) oligomer by resveratrol from molecular dynamics simulationQ39078203
An atomistic view of Hsp70 allosteric crosstalk: from the nucleotide to the substrate binding domain and backQ39646671
RVX-208, a BET-inhibitor for treating atherosclerotic cardiovascular disease, raises ApoA-I/HDL and represses pathways that contribute to cardiovascular disease.Q40003658
NAPS: Network Analysis of Protein StructuresQ41723625
Genome-Wide Screen of Human Bromodomain-Containing Proteins Identifies Cecr2 as a Novel DNA Damage Response ProteinQ41864428
Druggability analysis and structural classification of bromodomain acetyl-lysine binding sitesQ41992499
Potent antimyeloma activity of the novel bromodomain inhibitors I-BET151 and I-BET762.Q42707919
The BET bromodomain inhibitor JQ1 radiosensitizes non-small cell lung cancer cells by upregulating p21.Q48850399
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue1
P407language of work or nameEnglishQ1860
P304page(s)8857
P577publication date2017-08-18
P1433published inScientific ReportsQ2261792
P1476titleSelective inhibition mechanism of RVX-208 to the second bromodomain of bromo and extraterminal proteins: insight from microsecond molecular dynamics simulations
P478volume7

Reverse relations

cites work (P2860)
Q47400790A theoretical insight into selectivity of inhibitors toward two domains of bromodomain-containing protein 4 using molecular dynamics simulations.
Q52353697Identification of a Novel Protein Arginine Methyltransferase 5 Inhibitor in Non-small Cell Lung Cancer by Structure-Based Virtual Screening

Search more.