ArticlePloS one2011
Identifying HER2 inhibitors from natural products database.
Article in PloS one, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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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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Who cites it
23 citing papers in PubMed, 42 citations in OpenAlex.
- Benchmarking the Ligand-HER2 Interactions Using Machine Learning and Molecular Dynamics Simulations.ACS omega · 2026Article
- Screening, Docking, and Molecular Dynamics Study of Natural Compounds as an Anti-HER2 for the Management of Breast Cancer.Life (Basel, Switzerland) · 2022Article
- Arctigenin-mediated cell death of SK-BR-3 cells is caused by HER2 inhibition and autophagy-linked apoptosis.Pharmacological reports : PR · 2021Article
- A comprehensive review of tumor proliferative and suppressive role of semaphorins and therapeutic approaches.Biophysical reviews · 2020Review
- Susceptible gene of stasis-stagnation constitution from genome-wide association study related to cardiovascular disturbance and possible regulated traditional Chinese medicine.BMC complementary and alternative medicine · 2015Article
- Computational analyses of curcuminoid analogs against kinase domain of HER2.BMC bioinformatics · 2014Article
- Identification of novel kinase inhibitors by targeting a kinase-related apoptotic protein-protein interaction network in HeLa cells.Cell proliferation · 2014Article
- Lead Screening for Chronic Obstructive Pulmonary Disease of IKK2 Inhibited by Traditional Chinese Medicine.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- Lead screening for CXCR4 of the human HIV infection receptor inhibited by traditional Chinese medicine.BioMed research international · 2014Article
- An investigation of small GTPases in relation to liver tumorigenesis using traditional Chinese medicine.BioMed research international · 2014Article
- Insight into HIV of IFN-induced myxovirus resistance 2 (MX2) expressed by traditional Chinese medicine.BioMed research international · 2014Article
- Investigation of estrogen receptor (ESR1) for breast cancer from traditional Chinese medicine.BioMed research international · 2014Article
- Lead discovery for Alzheimer's disease related target protein RbAp48 from traditional Chinese medicine.BioMed research international · 2014Article
- Lead screening for HIV-1 integrase (IN) inhibited by traditional Chinese medicine.BioMed research international · 2014Article
- Lead Screening for HIV of C-C Chemokine Receptor Type 5 Receptor Inhibited by Traditional Chinese Medicine.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- Investigation of anti-infection mechanism of lactoferricin and splunc-1.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- In Silico Insight into Potent of Anthocyanin Regulation of FKBP52 to Prevent Alzheimer's Disease.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- In silico design of BACE1 inhibitor for Alzheimer's disease by traditional Chinese medicine.BioMed research international · 2014Article
- Finding inhibitors of mutant superoxide dismutase-1 for amyotrophic lateral sclerosis therapy from traditional chinese medicine.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- Computational design of apolipoprotein E4 inhibitors for Alzheimer's disease therapy from traditional Chinese medicine.BioMed research international · 2014Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The relationship between abnormal HER2 expression and cancer is important in cancer therapeutics. Formation and spread of cancer cells may be restricted by inhibiting HER2. We conducted ligand-based and structure-based studies to assess the potency of natural compounds as potential HER2 inhibitors. Multiple linear regression (MLR) and support vector machine (SVM) models were constructed to predict biological activities of natural compounds, and molecular dynamics (MD) was used to assess their stability with HER2 under a dynamic environment. Predicted bioactivities of the natural compounds ranged from 6.014-9.077 using MLR (r(2) = 0.7954) and 5.122-6.950 using SVM (r(2) = 0.8620). Both models were in agreement and suggest bioactivity based on candidate structure. Conformation changes caused by MD favored the formation of stabilizing H-bonds. All candidates had higher stability than Lapinatib, which may be due to the number and spatial distribution of additional H-bonds and hydrophobic interactions. Amino acids Lys724 and Lys736 are critical for binding in HER2, and Thr798, Cys805, and Asp808 are also important for increased stability. Candidates may block the entrance to the ATP binding site located within the inner regions and prevent downstream activation of HER2. Our multidirectional approach indicates that the natural compounds have good ligand efficacy in addition to stable binding affinities to HER2, and should be potent candidates of HER2 inhibitors. With regard to drug design, designing HER2 inhibitors with carboxyl or carbonyl groups available for H-bond formation with Lys724 and Lys736, and benzene groups for hydrophobic contact with Cys805 may improve protein-ligand stability.
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