Loading publication...

Noodle always counts identifier-free feature events for service operation. With your permission, Google Analytics can also estimate audience and engagement. Search text, publication identifiers, cookies, IP addresses and browser fingerprints are never included in Noodle's first-party event counters.

Privacy details

Article

Identification of novel inhibitors targeting EGFR L858R/T790M/C797S against NSCLC by molecular docking, MD simulation, and DFT approaches.

Journal of molecular graphics & modelling - 1 Jul 2025

Wei Chaochun, Ji Cuicui, Zong Keli, Zhang Xiaokun, Zhong Qidi, Yan Hong, Wang Juan

Abstract excerpt

The resistance of growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs) in non-small cell lung cancer (NSCLC), especially against the EGFR L858R/T790M/C797S mutations, remains an ongoing challenge. In this study, we screened a total of 2.05 million compounds from the ChEMBL database through virtual screening, identifying five promising candidates with high binding affinities and favourable ADMET...

Read the complete abstract on PubMed

Topics

Share this publication in a Topic to start or enrich a Post.

Share to Acrylamides
Share to Aniline Compounds

Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Share to Indoles

Share to Ligands

Share to Molecular Docking Simulation

Share to Molecular Dynamics Simulation

Share to Pyrimidines

Share to Thermodynamics

Source

Identifiers

PMID: 40239488
DOI: 10.1016/j.jmgm.2025.109052

Genes

EGFR

Variants

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 1 Sept 2026.

Related research

Semantic proximity does not establish scientific evidence.

Research trail→

Click a neighbor to travelStep 1 · 12 closest

Identification of novel inhibitors targeting EGFR L858R/T790M/C797S against NSCLC by molecular docking, MD simulation, and DFT approaches.PMID 40239488Read ↗

Discovery of Novel EGFR Inhibitor Targeting Wild-Type and Mutant Forms of EGFR: In Silico and In Vitro Study.Semantic proximity Read ↗

Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations.Semantic proximity Read ↗

Furopyridine Derivatives as Potent Inhibitors of the Wild Type, L858R/T790M, and L858R/T790M/C797S EGFR.Semantic proximity Read ↗

Identification of novel drug-resistant EGFR mutant inhibitors by in silico screening using comprehensive assessments of protein structures.Semantic proximity Read ↗

Exploring the structural activity relationship of the Osimertinib: A covalent inhibitor of double mutant EGFRL858R/T790M tyrosine kinase for the treatment of Non-Small Cell Lung Cancer (NSCLC).Semantic proximity Read ↗

Quinazoline-based fourth-generation EGFR tyrosine kinase inhibitors to overcome C797S-mediated resistance in non-small cell lung Cancer (NSCLC).Semantic proximity Read ↗

In silico search of triple mutant T790M/C797S allosteric inhibitors to conquer acquired resistance problem in non-small cell lung cancer (NSCLC): a combined approach of structure-based virtual screening and molecular dynamics simulation.Semantic proximity Read ↗

Structural basis for the selectivity of 3rd generation EGFR inhibitors: a molecular dynamics study.Semantic proximity Read ↗

Molecular Dynamic Simulations and Binding Free Energy Evaluations of Thiazolo-[2,3-b] Quinazolinone Derivatives With wtEGFR-TKD and "TMLR" Mutant EGFR-TKDSemantic proximity Read ↗

Molecular dynamic simulations based discovery and development of thiazolidin-4-one derivatives as EGFR inhibitors targeting resistance in non-small cell lung cancer (NSCLC).Semantic proximity Read ↗

Quinoxalinones as A Novel Inhibitor Scaffold for EGFR (L858R/T790M/C797S) Tyrosine Kinase: Molecular Docking, Biological Evaluations, and Computational Insights.Semantic proximity Read ↗

Structural Analysis of Interactions between Epidermal Growth Factor Receptor (EGFR) Mutants and Their InhibitorsSemantic proximity Read ↗

⌁Select a neighboring publication to make it the new centre.