Evidence map›Paper›PMID 42669820›Full record

ArticleChemical biology & drug design2026

Identification of New Anti-Trypanosoma brucei Leads: An Integrated CRK12-Guided Virtual Screen With Experimental Validation.

Qin Li, Chenggong Fu, Jiayi Luo, Qianqian Zhang, Lingling Wang, Xiaomeng Liu, Jiayue Qiu, Xiaoqing Gong, Henry H Y Tong, Xiaojun Yao and 2 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Chemical biology & drug design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing 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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

12 authors.

Qin LiFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.
Chenggong FuFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.
Jiayi LuoMOE Key Laboratory of Gene Function and Regulation, State Key Laboratory of Biocontrol and Guangdong Provincial Key Laboratory of Aquatic Economic Animals, School of Life Sciences, Sun Yat-Sen University, Guangzhou, China.ORCID https://orcid.org/0009-0000-5477-2952
Qianqian ZhangFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.ORCID https://orcid.org/0000-0002-4422-4968
Lingling WangFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.
Xiaomeng LiuFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.
Jiayue QiuFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.ORCID https://orcid.org/0009-0000-3475-9881
Xiaoqing GongFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.
Henry H Y TongFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.ORCID https://orcid.org/0000-0003-2687-741X
Xiaojun YaoFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.ORCID https://orcid.org/0000-0002-8974-0173
Dehua LaiMOE Key Laboratory of Gene Function and Regulation, State Key Laboratory of Biocontrol and Guangdong Provincial Key Laboratory of Aquatic Economic Animals, School of Life Sciences, Sun Yat-Sen University, Guangzhou, China.ORCID https://orcid.org/0000-0002-4709-1507
Huanxiang LiuFaculty of Applied Sciences, Macao Polytechnic University, Macao SAR, China.ORCID https://orcid.org/0000-0002-9284-3667

Funding

Macao Science and Technology Development Fund 0012/2025/ASJMacao Science and Technology Development Fund 0043/2023/AFJNational Natural Science Foundation of China 32270446
6 · The paper itself

Abstract

Human African trypanosomiasis (HAT), caused by Trypanosoma brucei, remains a neglected tropical disease with a critical shortage of therapeutic options, underscoring the need for new chemotypes. Cell division cycle-2-related kinase 12 (CRK12) has emerged as a genetically essential and chemically validated target in kinetoplastids, yet experimentally supported CRK12-targeting chemotypes against T. brucei remain limited, and no experimental CRK12 structure is available. Here, we developed an integrated computational-experimental screening workflow to accelerate CRK12-guided hit discovery, combining ligand-based prescreening, structure-based virtual screening, molecular dynamics (MD) refinement, and experimental validation. An 8.6-million-compound library was prescreened using MACCS fingerprint screening and complex-based pharmacophore screening, followed by staged docking and MD simulations to prioritize candidates for experimental testing. Notably, four of ten purchased compounds showed strong growth inhibition against T. brucei at 10 μM, with IC

Indexed as

Protein Kinase InhibitorsProto-Oncogene Proteins c-crkProtozoan ProteinsTrypanocidal AgentsTrypanosoma brucei bruceiBinding SitesDrug Evaluation, PreclinicalHumansLigandsMolecular Docking SimulationMolecular Dynamics SimulationPharmacophoreTrypanosomiasis, AfricanLigandsProtein Kinase InhibitorsProto-Oncogene Proteins c-crkProtozoan ProteinsTrypanocidal AgentsCRK12drug discoveryhuman African trypanosomiasis (HAT)molecular dockingneglected tropical diseasevirtual screening

Identifiers

PMID42669820
PMCPMC13526909

What OpenQuestion holds

Textmetadata
Read underepoch 390

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.