ArticleJournal of computer-aided molecular design2020
Dissecting the molecular recognition of dual lapatinib derivatives for EGFR/HER2.
Article in Journal of computer-aided molecular design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 15 citations in OpenAlex.
- Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors.International journal of molecular sciences · 2026Article
- Dual-Targeting Strategy in Cancer Therapy: The Emerging Role of Pyrrolopyrimidine Scaffolds.Chemistry & biodiversity · 2026Review
- Production, purification, and crystallization of the recombinant HER2 tyrosine kinase domain (HER2-TKD).Turkish journal of chemistry · 2026Article
- 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
- A Structural Insight Into Two Important ErbB Receptors (EGFR and HER2) and Their Relevance to Non-Small Cell Lung Cancer.Archiv der Pharmazie · 2025Review
- Insight into the inhibitory activity of mangiferin and Silybin against HER2 and EGFR using theoretical and experimental approaches.Scientific reports · 2025Article
- Advances in Small-molecule Dual Inhibitors Targeting EGFR and HER2 Receptors as Anti-cancer Agents.Current medicinal chemistry · 2025Review
- Repurposing FDA Drug Compounds against Breast Cancer by Targeting EGFR/HER2.Pharmaceuticals (Basel, Switzerland) · 2021Article
- Molecular recognition of tak-285 and lapatinib by inactive, active, and middle active-inactive HER2.Journal of molecular modeling · 2021Article
- How Far Are We from the Rapid Prediction of Drug Resistance Arising Due to Kinase Mutations?ACS omega · 2021Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Abnormalities in the expression levels of EGFR/HER2 are found in many different types of human cancer; therefore, the design of dual inhibitors of EGFR/HER2 is a recognized anti-cancer strategy. Some lapatinib derivatives have been previously synthesized by modification at the methylsulfonylethylaminomethylfuryl group and biologically evaluated, demonstrating that the 2i compound shows potent inhibitory activity against EGFR/HER2-overexpressing cancer cells. In the present study, we explored the structural and energetic features that guide the molecular recognition of 2i using various EGFR/HER2 states. Molecular dynamics (MD) simulation with an MMPB(GB)SA approach was used to generate the inactive EGFR/HER2-ligand complexes. Our results corroborate that slight modification of lapatinib contributes to an increase in the affinity of the 2i compound for inactive EGFR/HER2 as compared with lapatinib compound, which is in accordance with experimental results. Comparison with previous results reveals that lapatinib and its derivative bind more strongly to the inactive than the intermediate active-inactive HER2 state. Principal component analysis allowed the observation that coupling of 2i to EGFR/HER2 is linked to a reduction in the conformational mobility, which may also contribute to the improvement in affinity observed for this compound as compared with lapatinib.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.