Evidence map›Paper›PMID 41050109›Full record

ArticleJournal of pharmaceutical analysis2025

Discovery of selective HDAC6 inhibitors driven by artificial intelligence and molecular dynamics simulation approaches.

Xingang Liu, Hao Yang, Xinyu Liu, Minjie Mou, Jie Liu, Wenying Yan, Tianle Niu, Ziyang Zhang, He Shi, Xiangdong Su and 3 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of pharmaceutical analysis, 2025. 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

13 authors.

Xingang LiuDepartment of Pharmacology, Hebei Medical University, Shijiazhuang, 050017, China.
Hao YangSchool of Pharmacy, Hebei Medical University, Shijiazhuang, 050017, China.
Xinyu LiuSchool of Pharmacy, Hebei Medical University, Shijiazhuang, 050017, China.
Minjie MouCollege of Pharmaceutical Sciences, The Second Affiliated Hospital, Zhejiang University School of Medicine, National Key Laboratory of Advanced Drug Delivery and Release Systems, Zhejiang University, Hangzhou, 310058, China.
Jie LiuSchool of Pharmacy, Hebei Medical University, Shijiazhuang, 050017, China.
Wenying YanDepartment of Clinical Pharmacy, The Third Hospital of Hebei Medical University, Shijiazhuang, 050051, China.
Tianle NiuDepartment of Pharmacology, Hebei Medical University, Shijiazhuang, 050017, China.
Ziyang ZhangShenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, 518055, China.
He ShiDepartment of Pharmacology, Hebei Medical University, Shijiazhuang, 050017, China.
Xiangdong SuTaibidi Pharmaceutical Technology (Shijiazhuang) Co. Ltd, Shijiazhuang, 050000, China.
Xuedong LiSchool of Pharmacy, Hebei Medical University, Shijiazhuang, 050017, China.
Yang ZhangSchool of Pharmacy, Hebei Medical University, Shijiazhuang, 050017, China.
Qingzhong JiaDepartment of Pharmacology, Hebei Medical University, Shijiazhuang, 050017, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Increasing evidence showed that histone deacetylase 6 (HDAC6) dysfunction is directly associated with the onset and progression of various diseases, especially cancers, making the development of HDAC6-targeted anti-tumor agents a research hotspot. In this study, artificial intelligence (AI) technology and molecular simulation strategies were fully integrated to construct an efficient and precise drug screening pipeline, which combined Voting strategy based on compound-protein interaction (CPI) prediction models, cascade molecular docking, and molecular dynamic (MD) simulations. The biological potential of the screened compounds was further evaluated through enzymatic and cellular activity assays. Among the identified compounds, Cmpd.18 exhibited more potent HDAC6 enzyme inhibitory activity (IC

Indexed as

Artificial intelligenceCompound-protein interactionMolecular dynamic simulationSelective HDAC6 inhibitorVirtual screening

Identifiers

PMID41050109
PMCPMC12491706

What OpenQuestion holds

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Registered trials

None linked

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.