ArticleInternational journal of molecular sciences2020
Ligand-Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamic Studies of Dual Tyrosine Kinase Inhibitor of EGFR and VEGFR2.
Article in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 63 citations in OpenAlex.
- Pyrazole/pyrimidine derivatives endowed with azobenzenes as dual EGFRRSC advances · 2026Article
- Identification of potent inhibitors of potential VEGFR2: a graph neural network-based virtual screening andJournal of enzyme inhibition and medicinal chemistry · 2025Article
- Combined experimental and computational investigation of vildagliptin: spectroscopy, electronic structure, MD and Docking to EGFR, VEGFR2, and HER2 anticancer targets.Journal of computer-aided molecular design · 2025Article
- Recent advances on anticancer activity of benzodiazine heterocycles through kinase inhibition.RSC advances · 2025Review
- Dual VEGFR-2 and EGFRFuture medicinal chemistry · 2025Article
- New Carbothioamide and Carboxamide Derivatives of 3-Phenoxybenzoic Acid as Potent VEGFR-2 Inhibitors: Synthesis, Molecular Docking, and Cytotoxicity Assessment.Current cancer drug targets · 2025Article
- Caryophyllene Oxide, a Bicyclic Terpenoid Isolated fromInternational journal of molecular sciences · 2024Article
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- In Vivo, In Vitro and In Silico Anticancer Activity of Ilama Leaves: An Edible and Medicinal Plant in Mexico.Molecules (Basel, Switzerland) · 2024Article
- Computer-Aided Strategy on 5-(Substituted benzylidene) Thiazolidine-2,4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking, Molecular Dynamics, PASS Predictions, and DFT Investigations.Molecules (Basel, Switzerland) · 2024Article
- Structure-Activity Relationship Studies on VEGFR2 Tyrosine Kinase Inhibitors for Identification of Potential Natural Anticancer Compounds.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2024Article
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- Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method.Journal of chemical information and modeling · 2023Article
- Structural insights into conformational stability and binding of thiazolo-[2,3-b] quinazolinone derivatives with EGFR-TKD andSaudi journal of biological sciences · 2022Article
- Design, Synthesis, Molecular Modeling, and Anticancer Evaluation of New VEGFR-2 Inhibitors Based on the Indolin-2-One Scaffold.Pharmaceuticals (Basel, Switzerland) · 2022Article
- The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors.Scientific reports · 2022Article
- Recent progress on vascular endothelial growth factor receptor inhibitors with dual targeting capabilities for tumor therapy.Journal of hematology & oncology · 2022Review
- Pharmacophore-based virtual screening approaches to identify novel molecular candidates against EGFR through comprehensive computational approaches andFrontiers in pharmacology · 2022Article
- New 3-Aryl-2-(2-thienyl)acrylonitriles with High Activity Against Hepatoma Cells.International journal of molecular sciences · 2021Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor 2 (VEGFR2) play an important role in cancer growth. Both of them have close relationships. Expression of EGFR will induce an angiogenic factor (VEGF) release for binding with VEGFR2. However, the existence of VEGF up-regulation independent of EGFR leads to cancer cell resistance to anti-EGFR. Therefore, a therapeutic approach targeting EGFR and VEGFR2 simultaneously may improve the outcome of cancer treatment. The present study was designed to identify potential compounds as a dual inhibitor of EGFR and VEGFR2 by the computational method. Firstly, the ligand-based pharmacophore model for each target was setup to screen of ZINC database of purchasable compounds. The hit compounds obtained by pharmacophore screening were then further screened by molecular docking studies. Taking erlotinib (EGFR inhibitor) and axitinib (VEGFR2 inhibitor) as reference drugs, six potential compounds (ZINC08398597, ZINC12047553, ZINC16525481, ZINC17418102, ZINC21942954, and ZINC38484632) were selected based on their docking scores and binding interaction. However, molecular dynamics simulations demonstrated that only ZINC16525481 and ZINC38484632 which have good binding free energy and stable hydrogen bonding interactions with EGFR and VEGFR2. The result represents a promising starting point for developing potent dual tyrosine kinases inhibitor of EGFR and VEGFR2.
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Registered trials
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