ArticlePloS one2023
Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach.
Article in PloS one, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Theobromine as a molecular switch: targeting Nrf2 pathway in invasive and non-invasive bladder cancer.Journal of natural medicines · 2026Article
- Unlocking the Alkaloid Biological Potential of Chili Pepper (Molecules (Basel, Switzerland) · 2025Review
- Novel Sulfonamide Derivatives as Anticancer Agents, VEGFR‑2 Inhibitors, and Apoptosis Triggers: Design, Synthesis, and Computational Studies.ACS omega · 2025Article
- Development of new anticancer thiadiazole-sulfonamides as dual EGFR/carbonic anhydrase inhibitors.Future medicinal chemistry · 2025Article
- CADD Methods for Developing Novel Compounds Synthesized to Inhibit Tyrosine Kinase Receptors.Current topics in medicinal chemistry · 2025Review
- Article
- Electrochemical sensing and quantification of theobromine in cocoa products at polyvaline functionalized graphite paste sensor electrode.ADMET & DMPK · 2025Article
- New Theobromine Apoptotic Analogue with Anticancer Potential Targeting the EGFR Protein: Computational andACS omega · 2024Article
- Biological properties of caffeine, (+)-catechin, and theobromine: an in silico study.3 Biotech · 2024Article
- Article
- 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
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A new semisynthetic derivative of the natural alkaloid, theobromine, has been designed as a lead antiangiogenic compound targeting the EGFR protein. The designed compound is an (m-tolyl)acetamide theobromine derivative, (T-1-MTA). Molecular Docking studies have shown a great potential for T-1-MTA to bind to EGFR. MD studies (100 ns) verified the proposed binding. By MM-GBSA analysis, the exact binding with optimal energy of T-1-MTA was also identified. Then, DFT calculations were performed to identify the stability, reactivity, electrostatic potential, and total electron density of T-1-MTA. Furthermore, ADMET analysis indicated the T-1-MTA's general likeness and safety. Accordingly, T-1-MTA has been synthesized to be examined in vitro. Intriguingly, T-1-MTA inhibited the EGFR protein with an IC50 value of 22.89 nM and demonstrated cytotoxic activities against the two cancer cell lines, A549, and HCT-116, with IC50 values of 22.49, and 24.97 μM, respectively. Interestingly, T-1-MTA's IC50 against the normal cell lines, WI-38, was very high (55.14 μM) indicating high selectivity degrees of 2.4 and 2.2, respectively. Furthermore, the flow cytometry analysis of A549 treated with T-1-MTA showed significantly increased ratios of early apoptosis (from 0.07% to 21.24%) as well as late apoptosis (from 0.73% to 37.97%).
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