ArticleMolecules (Basel, Switzerland)2020
How Different Substitution Positions of F, Cl Atoms in Benzene Ring of 5-Methylpyrimidine Pyridine Derivatives Affect the Inhibition Ability of EGFR
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 16 citations in OpenAlex.
- Amphiphilic Semisynthetic Triterpenoids Impair Survival Pathways and Suppress Clonogenic Growth in Multidrug-Resistant High-Risk Neuroblastoma.International journal of molecular sciences · 2026Article
- The Effects of Variant Allele Frequency for EGFR Mutation on Early Tumor Shrinkage and Deepness of Response to Osimertinib in Patients with Metastatic Non-Small Cell Lung Cancer: An Exploratory Analysis.Journal of clinical medicine · 2026Article
- Recent Applications of In Silico Approaches for Studying Receptor Mutations Associated with Human Pathologies.Molecules (Basel, Switzerland) · 2024Review
- Article
- Mechanism Exploration of Amyloid-β-42 Disaggregation by Single-Chain Variable Fragments of Alzheimer's Disease Therapeutic Antibodies.International journal of molecular sciences · 2023Article
- SPOP regulates the expression profiles and alternative splicing events in human hepatocytes.Open life sciences · 2023Article
- Formulation and evaluation of rutin-loaded solid lipid nanoparticles for the treatment of brain tumor.Naunyn-Schmiedeberg's archives of pharmacology · 2021Article
- Dual Inhibitors of c-MET and EGFR in Triple Negative Breast Cancer: Pharmacophore Modeling and Molecular Dynamics Based in Silico Drug Repositioning.Iranian journal of pharmaceutical research : IJPRArticle
Corrections and comments
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Authors and funding
8 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Lung cancer is the most frequent cause of cancer-related deaths worldwide, and mutations in the kinase domain of the epidermal growth factor receptor (EGFR) are a common cause of non-small-cell lung cancers, which is a major subtype of lung cancers. Recently, a series of 5-methylpyrimidine-pyridinone derivatives have been designed and synthesized as novel selective inhibitors of EGFR and EGFR mutants. However, the binding-based inhibition mechanism has not yet been determined. In this study, we carried out molecular dynamic simulations and free-energy calculations for EGFR derivatives to fill this gap. Based on the investigation, the three factors that influence the inhibitory effect of inhibitors are as follows: (1) The substitution site of the Cl atom is the main factor influencing the activity through steric effect; (2) The secondary factors are repulsion between the F atom (present in the inhibitor) and Glu762, and the blocking effect of Lys745 on the phenyl ring of the inhibitor. (3) The two factors function synergistically to influence the inhibitory capacity of the inhibitor. The theoretical results of this study can provide further insights that will aid the design of oncogenic EGFR inhibitors with high selectivity.
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Registered trials
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