ArticleMolecular diversity2024
New apoptotic anti-triple-negative breast cancer theobromine derivative inhibiting EGFRWT and EGFR
Article in Molecular diversity, 2024. 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.
- New Chromene Derivatives as Promising VEGFR-2 Inhibitors: Experimental Cytotoxicity and Comprehensive Computational Characterization.Archiv der Pharmazie · 2026Article
- In Vitro Cytotoxicity Assessment of Leaves of Tieghemella heckelii on Breast (MDA-MB-468), Liver (HepG2), and Prostate (PC3) Cancer Cell Lines.BioMed research international · 2026Article
- Targeting VEGFR-2 in breast cancer: synthesis andRSC advances · 2025Article
- Anti-breast cancer potential of thieno-pyrimidine derivatives as VEGFR-2 inhibitors.Future medicinal chemistry · 2025Article
- A novel sulfamoylphenyl-dihydro-thiadiazole derivative as a dual EGFR and carbonic anhydrase inhibitor for cancer therapy.PloS one · 2025Article
- Mapping the Landscape of Anti-Breast Cancer Drug Discovery in Saudi Arabia: A Bibliometric Analysis (2019-2023).Scientifica · 2025Article
- New Theobromine Apoptotic Analogue with Anticancer Potential Targeting the EGFR Protein: Computational andACS omega · 2024Article
- Computer-Assisted Drug Discovery of a Novel Theobromine Derivative as an EGFR Protein-Targeted Apoptosis Inducer.Evolutionary bioinformatics online · 2023Article
Corrections and comments
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Authors and funding
11 authors at 7 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A new theobromine-derived EGFR inhibitor (2-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-N-(2,6-dimethylphenyl)acetamide) has been developed that has the essential structural characteristics to interact with EGFR's pocket. The designed compound is 2,6-di ortho methylphenyl)acetamide derivative of the well-known alkaloid, theobromine, (T-1-DOMPA). Firstly, deep DFT studies have been conducted to study the optimized chemical structure, molecular orbital and chemical reactivity analysis of T-1-DOMPA. Then, T-1-DOMPA's anticancer potentialities were estimated first through a structure-based computational approach. Utilizing molecular docking, molecular dynamics, MD, simulations over 100 ns, MM-PBSA and PLIP studies, T-1-DOMPA bonded to and inhibited the EGFR protein effectively. Subsequently, the ADMET profiles of T-1-DOMPA were computed before preparation, and its drug-likeness was anticipated. Therefore, T-1-DOMPA was prepared for the purposes of scrutinizing both the design and the results obtained in silico. The in vitro potential of T-1-DOMPA against triple-negative breast cancer cell lines, MDA- MB-231, was very promising with an IC
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Registered trials
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.