ArticleBioinformation2019
Molecular docking analysis of nuclear factor-κB and genistein interaction in the context of breast cancer.
Article in Bioinformation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers, 1 of them a synthesis that pooled it.
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Who cites it
19 citing papers in PubMed, 1 synthesis or guideline pooled it, 41 citations in OpenAlex.
- Mechanism of action of genistein on breast cancer and differential effects of different age stages.Pharmaceutical biology · 2025Pooled it
- Exploring the Health Effects of Phytoestrogens.Metabolites · 2026Review
- Discovery of anti-inflammatory compounds from the stem bark of Garcinia latissima through in vitro and in silico approaches.Scientific reports · 2025Article
- Exploring the Chemical Profile, Antioxidants, and Anti-Diabetic Properties of Coffee Beans From Selected East African Countries: A Comparative In Vitro and Computational Study.Food science & nutrition · 2025Article
- Article
- In vivo and computational investigation of butin against alloxan-induced diabetes via biochemical, histopathological, and molecular interactions.Scientific reports · 2024Article
- Exploring the Synergistic Mechanism of AP2A2 Transcription Factor Inhibition via Molecular Modeling and Simulations as a Novel Computational Approach for Combating Breast Cancer: In Silico Interpretations.Molecular biotechnology · 2024Article
- Molecular Pathways of Genistein Activity in Breast Cancer Cells.International journal of molecular sciences · 2024Review
- Immunomodulatory effect of bovine lactoferrin during SARS-CoV-2 infection.Frontiers in immunology · 2024Article
- Repurposing of drugs for combined treatment of COVID-19 cytokine storm using machine learning.Medicine in drug discovery · 2023Article
- Anti-Cancer Effects of Dietary Polyphenols via ROS-Mediated Pathway with Their Modulation of MicroRNAs.Molecules (Basel, Switzerland) · 2022Review
- Copper-Binding Peptides Attenuate Microglia Inflammation through Suppression of NF-kB Pathway.Molecular nutrition & food research · 2021Article
- Genistein: A Potent Anti-Breast Cancer Agent.Current issues in molecular biology · 2021Review
- The SMAC mimetic AT-101 exhibits anti-tumor and anti-metastasis activity in lung adenocarcinoma cells by the IAPs/ caspase-dependent apoptosis and p65-NFƙB cross-talk.Iranian journal of basic medical sciences · 2021Article
- Search for RNA aptamers against non-structural protein of SARS-CoV-2: Design using molecular dynamics approach.Beni-Suef University journal of basic and applied sciences · 2021Article
- Cancer Chemoprevention: A Strategic Approach Using Phytochemicals.Frontiers in pharmacology · 2021Review
- Curcumol Overcomes TRAIL Resistance of Non-Small Cell Lung Cancer by Targeting NRH:Quinone Oxidoreductase 2 (NQO2).Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2020Article
- Redox modulation of muscle mass and function.Redox biology · 2020Review
- Genistein as Potential Therapeutic Candidate for Menopausal Symptoms and Other Related Diseases.Molecules (Basel, Switzerland) · 2019Review
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) is a transcription factor and it contributes to breast cancer growth and metastasis. Hence, NF-κB is considered as a target for anti-breast cancer drugs. NF-κB was retrieved from the UniProtKB Data Base with UniProt ID P19838, its energy was minimized and subjected to molecular dynamic simulations using Gromacs v5.0.7 software with GROMOS96 43A1 force field implementing the steepest descent algorithm. The structure of genistein was retrieved from NCBI PubChem database in .sdf format and convert to .pdb format. The genistein compound was docked into the active site of NF-κB proteins with AutoDock tools 1.5. The genistein compound displayed the best binding energies at -6.29 (NF-κB) kcal/mol correspondingly. The binding interactions of this compound with the active site of NF-κB proteins suggested that amino acid residues (Lys52, Ser243, Asp274, Lys, 275) might play a key role in anti-breast cancer activity. Genistein also inhibited the translocation and expression of NF-κB in the nucleus of both breast cancer cell lines. These findings might increase our understanding of the molecular and functional role of NF-κB in breast cancer. It could also help in developing additional druggable NF-κB inhibitors with high potency, specificity and outstanding bioavailability.
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