Evidence map›Paper›PMID 41991781›Full record

ArticleJournal of molecular modeling2026

The adduct models of aflatoxins with DNA and effects on DNA polymerase Ⅳ.

Dongling Hu, Shufeng Chen, Hong Liu, Yan Cheng, Yuting Song, Xinmin Wang, Wentong Yu, Kaixuan Hu, Yujie Cao, Mengyu Zhang and 3 more

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0citing papers in PubMed
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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

13 authors.

Dongling Hu *Key Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China.
Shufeng Chen *Key Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China.
Hong Liu *General Practice Ward/International Medical Center Ward, General Practice Medical Center, West China Hospital, Sichuan University, Chengdu, Sichuan, China.
Yan ChengLaboratory of Tumor Targeted and Immune Therapy, Clinical Research Center for Breast, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University and Collaborative Innovation Center for Biotherapy, Chengdu, 610065, China.
Yuting SongLaboratory of Tumor Targeted and Immune Therapy, Clinical Research Center for Breast, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University and Collaborative Innovation Center for Biotherapy, Chengdu, 610065, China.
Xinmin WangLaboratory of Tumor Targeted and Immune Therapy, Clinical Research Center for Breast, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University and Collaborative Innovation Center for Biotherapy, Chengdu, 610065, China.
Wentong YuKey Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China.
Kaixuan HuKey Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China.
Yujie CaoKey Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China.
Mengyu ZhangKey Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China.
Yuanfeiyi WangLaboratory of Tumor Targeted and Immune Therapy, Clinical Research Center for Breast, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University and Collaborative Innovation Center for Biotherapy, Chengdu, 610065, China.
Li LiangKey Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China. liangli_cdu@163.com.
Jianping HuKey Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, 610106, China. hjpcdu@163.com.

Funding

Research and Development Plan in Key Areas of Guangdong Province 2022B1111050003State Key Laboratory of Tree Genetics and Breeding Chinese Academy of Forestry, TGB-KF-2024-002
6 · The paper itself

Abstract

contextAflatoxin (AFT) is a toxic carcinogen and mutagen produced mainly by Aspergillus species. Dietary intake is the main route of exposure to AFT in humans, and DNA damage caused by AFT exposure receives wide concern as an endogenous factor in the pathogenesis of liver cancer. The systematic exploration on the toxicity mechanism of AFB1-the most toxic AFT subtype-is of great significance for the prevention and control of liver cancer. In this work, three adduct models, gap-AFT (GA), mispairing-AFT (MA), and insertion-AFT (IA), have been defined based on all the available three-dimensional structures of AFT in complex with DNA. In addition, their molecular recognition and conformational change features were investigated via comparative molecular dynamics (MD) simulations. Subsequently, the effects of six adduct models resulted from both AFB1-N7-dG and AFB1-Fapy on the recognition by DNA polymerase IV (Dpo4) were analyzed, with the possible toxicity mechanism of the destruction against DNA replication being given. Specifically, AFT partially destroyed the conservative structure including dATP and Ca

methodsThe experimental structure of 16 aflatoxin-containing DNA systems was obtained from the protein database ( http://www.rcsb.org/ ), and the relevant structural parameters of DNA were analyzed using the Curves program, revealing the effect of AFT binding on DNA structural deformability. The initial models of the AFB1-N7-dG and AFB1-Fapy adducts were structurally optimized at the B3LYP-D3/6-311G(d,p) level of theory using the Gaussian 09 software package. Molecular dynamics simulations were performed using the AMBER 20 software package. The following force-field combination was employed: the AMBER ff19SB force field for the protein, the OL15 force field for DNA, and specialized parameters for key system components. The catalytic Ca

Indexed as

AflatoxinsDNADNA AdductsDNA-Directed DNA PolymeraseAflatoxin B1DNA DamageHumansMolecular Dynamics SimulationY-Family DNA PolymerasesAflatoxin B1AflatoxinsDNADNA AdductsDNA-Directed DNA PolymeraseY-Family DNA PolymerasesAflatoxinDNA adductsMolecular dynamics simulationStatisticsToxicity mechanism

Identifiers

PMID41991781

What Socratic holds

Textmetadata
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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 Socratic graph.