ArticleInternational journal of molecular sciences2016
Discovery of a Potential HER2 Inhibitor from Natural Products for the Treatment of HER2-Positive Breast Cancer.
Article in International journal of molecular sciences, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 36 citations in OpenAlex.
- Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors.International journal of molecular sciences · 2026Article
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- Breast Cancer Treatments: Drugs Targeting the PI3K/AKT/mTOR Pathway, TNBC Therapy and Future Directions: A Review.Life (Basel, Switzerland) · 2025Review
- Identification of novel HER2 ınhibitors: potential therapeutics for breast cancer.Discover oncology · 2025Article
- Article
- Screening, Docking, and Molecular Dynamics Study of Natural Compounds as an Anti-HER2 for the Management of Breast Cancer.Life (Basel, Switzerland) · 2022Article
- Quinazolin-4(3Journal of enzyme inhibition and medicinal chemistry · 2021Article
- Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models.Journal of molecular modeling · 2021Article
- Systematic insight into the active constituents and mechanism of Guiqi Baizhu for the treatment of gastric cancer.Cancer science · 2021Article
- Identifying selective agonists targeting LXRβ from terpene compounds of alismatis rhizoma.Journal of molecular modeling · 2021Article
- A comprehensive review of tumor proliferative and suppressive role of semaphorins and therapeutic approaches.Biophysical reviews · 2020Review
- Phage display screening of therapeutic peptide for cancer targeting and therapy.Protein & cell · 2019Review
- Decoys Selection in Benchmarking Datasets: Overview and Perspectives.Frontiers in pharmacology · 2018Review
- Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs.Journal of molecular modeling · 2016Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Breast cancer is one of the most lethal types of cancer in women worldwide due to the late stage detection and resistance to traditional chemotherapy. The human epidermal growth factor receptor 2 (HER2) is considered as a validated target in breast cancer therapy. Even though a substantial effort has been made to develop HER2 inhibitors, only lapatinib has been approved by the U.S. Food and Drug Administration (FDA). Side effects were observed in a majority of the patients within one year of treatment initiation. Here, we took advantage of bioinformatics tools to identify novel effective HER2 inhibitors. The structure-based virtual screening combined with ADMET (absorption, distribution, metabolism, excretion and toxicity) prediction was explored. In total, 11,247 natural compounds were screened. The top hits were evaluated by an in vitro HER2 kinase inhibition assay. The cell proliferation inhibition effect of identified inhibitors was evaluated in HER2-overexpressing SKBR3 and BT474 cell lines. We found that ZINC15122021 showed favorable ADMET properties and attained high binding affinity against HER2. Moreover, ZINC15122021 showed high kinase inhibition activity against HER2 and presented outstanding cell proliferation inhibition activity against both SKBR3 and BT474 cell lines. Results reveal that ZINC15122021 can be a potential HER2 inhibitor.
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Registered trials
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