Evidence map›Paper›PMID 40108914›Full record

ArticleAnti-cancer agents in medicinal chemistry2025

Virtual Screening and Dynamic Simulation of Baloxavir Derivatives for Multitarget Breast Cancer Treatment.

Etibaria Belghalia, Auwal Zakariya, Abdelouahid Sbai, Tahar Lakhlifi, Mohammed Bouachrine

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Article in Anti-cancer agents in medicinal chemistry, 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

5 authors.

Etibaria BelghaliaDepartment of Chemistry, Faculty of Science, Molecular Chemistry and Natural Substances Laboratory, University Moulay Ismail, Meknes, Morocco.ORCID 0000-0001-6813-3887
Auwal ZakariyaCenter for Advanced Medical Research and Training (CAMRET), Usmanu Danfodiyo University, SOKOTO, Nigeria.
Abdelouahid SbaiDepartment of Chemistry, Faculty of Science, Molecular Chemistry and Natural Substances Laboratory, University Moulay Ismail, Meknes, Morocco.
Tahar LakhlifiDepartment of Chemistry, Faculty of Science, Molecular Chemistry and Natural Substances Laboratory, University Moulay Ismail, Meknes, Morocco.
Mohammed BouachrineDepartment of Chemistry, Faculty of Science, Molecular Chemistry and Natural Substances Laboratory, University Moulay Ismail, Meknes, Morocco.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

backgroundBreast cancer is a leading cause of mortality among women, emphasizing the need for novel therapeutic strategies. Targeting key receptors such as ERα, EGFR, and HER2 is critical for improving breast cancer treatments.

objectiveThis study aimed to identify potent Baloxavir derivatives with inhibitory potential against ERα, EGFR, and HER2 and evaluate their pharmacokinetic properties and stability through computational methods.

methodsA library of 72 Baloxavir derivatives was screened using molecular docking with AutoDock Vina. The top 32 compounds, ranked by binding affinity, were further assessed for ADMET properties. AutoDock 4.2 refined the docking analysis to identify potential inhibitors. The stability of the lead compound was validated through a 100 ns molecular dynamics simulation, evaluating RMSD, RMSF, Radius of Gyration, MolSA, SASA, and protein-ligand interactions.

resultsSeven compounds exhibited favorable ADMET profiles. Of these, six demonstrated strong inhibitory potential against ERα and HER2, while three showed promising activity against EGFR. Molecular dynamics simulations confirmed the stability of the lead compound, supporting its potential as a candidate for further development.

conclusionThis computational study highlights Baloxavir derivatives as promising candidates for breast cancer therapy, providing a foundation for future preclinical investigations.

Indexed as

Antineoplastic AgentsBreast NeoplasmsDibenzothiepinsPyridonesThiepinsTriazinesCell ProliferationDose-Response Relationship, DrugDrug Screening Assays, AntitumorErb-b2 Receptor Tyrosine KinasesErbB ReceptorsEstrogen Receptor alphaFemaleHumansMolecular Docking SimulationMolecular Dynamics SimulationAntineoplastic AgentsbaloxavirDibenzothiepinsEGFR protein, humanERBB2 protein, humanErb-b2 Receptor Tyrosine KinasesErbB ReceptorsESR1 protein, humanEstrogen Receptor alphaMorpholinesPyridonesThiepinsTriazinesADMETbaloxavir derivativesbreast cancermolecular dockingsimulation dynamic.Virtual screening

Identifiers

PMID40108914

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.