ArticleFrontiers in molecular biosciences2025
Computational molecular insights into ibrutinib as a potent inhibitor of HER2-L755S mutant in breast cancer: gene expression studies, virtual screening, docking, and molecular dynamics analysis.
Article in Frontiers in molecular biosciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Computational insights into synergistic mechanisms of PD-901 and 5-azacitidine targeting PTPN11 (SHP2) E76K mutation in juvenile myelomonocytic leukemia.Frontiers in bioinformatics · 2026Article
- In-silico target prediction and pathway analysis of propranolol as a potential therapeutic agent for hepatocellular carcinoma.PloS one · 2026Article
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Abstract
Background: The proposed study integrates several advanced computational techniques to unravel the molecular mechanisms underlying breast cancer progression and drug resistance. Methods: We investigated HER2-L755S mutation through a multi-step approach, including gene expression analysis, molecular docking, and molecular dynamics simulations. Results and Discussion: By conducting a network-based analysis of gene expression data from breast cancer samples, key hub genes such as Conclusion: These results provide in-depth atomic-level insights into the binding mechanisms of these inhibitors, highlighting ibrutinib as a potentially effective inhibitor for the clinical treatment of breast cancer.
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