Evidence map›Paper›PMID 36773087›Full record

ArticleMolecular diversity2024

Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations.

Jian-Bo Tong, Xue-Chun Xiao, Ding Luo, Hai-Yin Xu, Yi-Chuang Xing, Peng Gao, Yuan Liu

Abstract read
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In one paragraph

Article in Molecular diversity, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

7 authors.

Jian-Bo TongCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an,, 710021, People's Republic of China. jianbotong@aliyun.com.
Xue-Chun XiaoCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an,, 710021, People's Republic of China.
Ding LuoState Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, People's Republic of China.
Hai-Yin XuCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an,, 710021, People's Republic of China.
Yi-Chuang XingCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an,, 710021, People's Republic of China.
Peng GaoCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an,, 710021, People's Republic of China.
Yuan LiuCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an,, 710021, People's Republic of China.

Funding

National Natural Science Funds of China 21475081
6 · The paper itself

Abstract

Bromodomain-containing protein 4(BRD4) plays an important role in the occurrence and development of various malignant tumors, which has attracted the attention of scientific research institutions and pharmaceutical companies. The structural modification of most currently available BRD4 inhibitors is relatively simple, but the drug effectiveness is limited. Research has found that the inhibition of BD1 may promote the differentiation of oligodendrocyte progenitor cell; however, the inhibition of BD2 will not cause this outcome. Therefore, newly potential drugs which target BRD4-BD2 need further research. Herein, we initially built QSAR models out of 49 compounds using HQSAR, CoMFA, CoMSIA, and Topomer CoMFA technology. All of the models have shown suitable reliabilities (q

Indexed as

Bromodomain Containing ProteinsDrug DiscoveryQuantitative Structure-Activity RelationshipCell Cycle ProteinsDrug DesignHumansMolecular Docking SimulationMolecular Dynamics SimulationNuclear ProteinsProtein BindingTranscription FactorsBRD2 protein, humanBRD4 protein, humanBromodomain Containing ProteinsCell Cycle ProteinsNuclear ProteinsTranscription Factors3D/2D-QSARADMETBRD4 inhibitorsFree energy landscapeMM/PBSAMolecular dockingMolecular dynamics simulations

Identifiers

PMID36773087

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.