ArticleJournal of molecular modeling2023
Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
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- Prognostic Model Construction of Disulfidptosis-Related Genes and Targeted Anticancer Drug Research in Pancreatic Cancer.Molecular biotechnology · 2025Article
- CdPhysiology and molecular biology of plants : an international journal of functional plant biology · 2025Article
- In silico study to identify novel NEK7 inhibitors from natural sources by a combination strategy.Molecular diversity · 2025Article
- Potent EGFR/PARP-1 inhibition by spirooxindole-triazole hybrids for targeted liver cancer therapy.RSC advances · 2025Article
- Article
- QSAR, ADMET, molecular docking, and dynamics studies of 1,2,4-triazine-3(2H)-one derivatives as tubulin inhibitors for breast cancer therapy.Scientific reports · 2024Article
- Isovaleryl Sucrose Esters fromMolecules (Basel, Switzerland) · 2024Article
- Synthesis and biological research of new imidazolone-sulphonamide-pyrimidine hybrids as potential EGFR-TK inhibitors and apoptosis-inducing agents.RSC advances · 2024Article
- Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints.Scientific reports · 2024Article
- Insights into the inhibitory activities of neolignans and diarylnonanoid derivatives from nutmeg (Journal of enzyme inhibition and medicinal chemistry · 2023Article
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Authors and funding
19 authors.
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Abstract
contextAs a member of a large family of proteins that together regulate various aspects of cell growth and development, the epidermal growth factor receptor (EGFR) is a validated target for the development of new drugs. Herein, we compiled a library of 62 compounds from the PubChem database with similar pharmacophores as osimertinib, which to our knowledge represents the only drug capable of overcoming EGFR-T790M-mutated NSCLC until date. Subsequently, we launched a docking-based virtual screening campaign against the EGFR kinase with the compiled chemical entities. The virtual screen identified 3 hit candidates (CID_126667097, CID_137660592, and CID_137659061) with lower binding energy/higher affinity (- 8.7 kcal/mol, - 8.6 kcal/mol, and - 8.5 kcal/mol, respectively) than the standard osimertinib (- 8.4 kcal/mol). Molecular dynamics metrics such as RMSD, RMSF, ROG, and intermolecular H-bond were used to substantiate the stability of the promising drug candidates at the binding pocket of EGFR after 100,000 ps production run. Overall, our molecular modeling study portrayed CID_126667097, CID_137660592, and CID_137659061 as lead-like drug candidates that may be further developed for the treatment of EGFR-associated cancer disease.
methodsMolecular docking was conducted with Autodock Vina. A total of 62 compounds were compiled for the docking screen, which were then downloaded in SMILE format and converted to Protein Data Bank (PDB) format using the Openbabel online server. Finally, Gromacs 2022.3 was used to perform MD simulation to substantiate the stability of the hit candidates.
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