Evidence map›Paper›PMID 40353470›Full record

ArticleCurrent pharmaceutical design2026

Binding Interaction and Stability Analysis of Quercetin and its Derivatives as Potential Inhibitors of Triple Negative Breast Cancer (TNBC) against PARP1 Protein: An

Md Alfaz Hossain, Fahmida Mariam Fariha, Md Arju Hossain, Md Reduanul Haque Kavey, Md Shamim, Md Mobinul Hoque, Ali Mohamod Wasaf Hasan, Md Ataur Rahman, Abdel Halim Harrath, Md Habibur Rahman

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Article in Current pharmaceutical design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing papers in PubMed
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1 · What the graph read from it

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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.

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3 · Its place in the literature

Who cites it

5 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

10 authors.

Md Alfaz HossainDepartment of Pharmacy, Islamic University, Kushtia, 7003, Bangladesh.
Fahmida Mariam FarihaDepartment of Pharmacy, Islamic University, Kushtia, 7003, Bangladesh.
Md Arju HossainDepartment of Biochemistry and Biotechnology, Khwaja Yunus Ali University, Sirajganj, 6751, Bangladesh.
Md Reduanul Haque KaveyDepartment of Pharmacy, Islamic University, Kushtia, 7003, Bangladesh.
Md ShamimDepartment of Pharmacy, Islamic University, Kushtia, 7003, Bangladesh.
Md Mobinul HoqueDepartment of Biomedical Engineering, Islamic University, Kushtia, 7003, Bangladesh.
Ali Mohamod Wasaf HasanDepartment of Pharmaceutical Science and Business, York College, The City University of New York, New York, 11451, USA.
Md Ataur RahmanDepartment of Oncology, Karmanos Cancer Institute, Wayne State University, School of Medicine, Detroit, Michigan, 48201, USA.
Abdel Halim HarrathDepartment of Zoology, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia.
Md Habibur RahmanDepartment of Computer Science and Engineering, Islamic University, Kushtia, 7003, Bangladesh.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

backgroundTriple-negative breast cancer (TNBC) is an aggressive subtype characterized by the absence of estrogen and progesterone receptors (ER, PR) and low or absent HER2 expression, limiting treatment options. Quercetin, a flavonoid with anti-cancer properties, has the potential to be a therapeutic intervention.

objectivesThe study aimed to explore the potential of Quercetin derivatives as therapeutic agents for TNBC using several computational methods.

methodsThe study utilized PASS prediction, molecular docking, ADMET prediction, QSAR models, MD simulations, binding free energy, and DFT calculations to evaluate the efficacy of quercetin derivatives.

resultsADMET analysis confirmed the solubility, non-carcinogenicity, and low toxicity of four quercetin derivatives: LM01, LM02, LM05, and LM10. These derivatives exhibited strong binding affinity against TNBC protein PPAR1, with binding energies of -10.6, -10.7, -11.4, and -10 kcal/mol, respectively. MD simulations confirmed their stability, with consistent RMSD values and favorable RMSF values. Post-simulation calculations and reduced HOMO-LUMO energy gaps further supported their potential as promising candidates.

conclusionOur computational findings suggest that quercetin derivatives, particularly LM01, LM02, and LM10, exhibit strong stability and binding affinity, positioning them as promising candidates for TNBC treatment. Further experimental validation is required to confirm their therapeutic potential.

Indexed as

Antineoplastic AgentsPoly (ADP-Ribose) Polymerase-1Poly(ADP-ribose) Polymerase InhibitorsQuercetinTriple Negative Breast NeoplasmsFemaleHumansMolecular Docking SimulationMolecular Dynamics SimulationMolecular StructureQuantitative Structure-Activity RelationshipAntineoplastic AgentsPARP1 protein, humanPoly (ADP-Ribose) Polymerase-1Poly(ADP-ribose) Polymerase InhibitorsQuercetinabsorptiondistributionexcretion (ADMET)HOMO-LUMO energy gapmetabolismmolecular dynamic simulation and quantitative structure-activity relationship (QSAR).quercetin/analogs & derivativesTriple negative breast neoplasms

Identifiers

PMID40353470

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