ArticleHeliyon2021
Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor.
Article in Heliyon, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. It has been retracted, and should not be counted. Cited by 11 papers, 1 of them a synthesis that pooled 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.
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.
Who cites it
11 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Occurrence, toxicity, dietary exposure, and management of Alternaria mycotoxins in food and feed: A systematic literature review.Comprehensive reviews in food science and food safety · 2025Pooled it
- Knowledge structure and evolution of masked mycotoxin research in Sub-Saharan Africa: A systematic review and network analysis approach.Toxicon: X · 2025Review
- Selective dual-mode detection of reactive oxygen species and metal ions by chemodosimetricRSC advances · 2025Article
- Experiments and Calculation on New N,N-Molecules (Basel, Switzerland) · 2024Article
- Hazard characterization of Alternaria toxins to identify data gaps and improve risk assessment for human health.Archives of toxicology · 2024Review
- Deciphering the electrochemical sensing capability of novel GaRSC advances · 2023Article
- First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for COJournal of molecular modeling · 2023Article
- Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione.BMC chemistry · 2022Article
- Probing the Reactions of Thiourea (CHACS omega · 2022Article
- Designing Novel Compounds for the Treatment and Management of RET-Positive Non-Small Cell Lung Cancer-Fragment Based Drug Design Strategy.Molecules (Basel, Switzerland) · 2022Article
- DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6'-Diamino-1,1',3,3'-tetramethyl-5,5'-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione].Molecules (Basel, Switzerland) · 2022Article
Corrections and comments
- Retraction · 2025-10-03Concerns/Issues about Authorship/Affiliation · Investigation by Journal/Publisher · Unreliable Results and/or Conclusions · · Emmanuel A Bisong aka Emmanuel A Bisiong
- Retracted
Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16 software package. The theoretical computation for the geometry optimization, NBOs, and the molecular docking interaction was conducted using Density Functional Theory with B3LYP/6-31+G(d,p), NBO program, and AutoDock Vina tools respectively. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals (NBOs) of these mycotoxins have also been computed and predicted. Interestingly, among the mycotoxins investigated, aflatoxin G1 is seen to give the strongest stabilization energy while Zearalenone shows the highest tendency to accept electron(s) and emodin, an emerging mycotoxin gave the best binding pose within the androgen receptor pocket with a mean binding affinity of -7.40 kcal/mol.
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Registered trials
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.