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Journals / Turkish Computational and Theoretical Chemistry / 2026 / Volume: 10 Issue: 3

The Interaction of Chicoric Acid with Cancer-Related Molecular Targets: An Evaluation of In Silico Analyses, CYP and Taste Activities Predictions

İlayda Boyraz(İSTANBUL ÜNİVERSİTESİ, FEN FAKÜLTESİ)0009-0006-6084-1567
Bilge Bıçak(ISTANBUL UNIVERSITY, FACULTY OF SCIENCE)0000-0003-1147-006X
Serda Kecel Gunduz(İSTANBUL ÜNİVERSİTESİ, FEN FAKÜLTESİ)0000-0003-0973-8223
Pages
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Publication Date
2026-09-29
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

In addition, taste activity, CYP activity, and ADMET predictions for chicoric acid were obtained using machine learning-supported web servers.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Cancer has been one of the deadliest diseases that has threatened human health for a long time, and today it maintains its seriousness in terms of lethality with the increase in cases.
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Key Findings & Data:In this study, the interactions of chicoric acid with key cancer targets (mTOR, Akt1, PI3K, EGFR, HER2, and human IκB kinase beta) were examined using molecular docking studies.
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Conclusion & Impact:In addition, taste activity, CYP activity, and ADMET predictions for chicoric acid were obtained using machine learning-supported web servers.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Molecular docking · Molecular Dynamics · ADMET

Abstract

Cancer has been one of the deadliest diseases that has threatened human health for a long time, and today it maintains its seriousness in terms of lethality with the increase in cases. Plants have been therapeutic agents that people have frequently used for healing purposes since ancient times. Scientists are examining essential compounds found in plants for drug development studies. It is believed that chicoric acid, one of the hydroxycinnamic acids found in the echinacea plant, induces apoptosis in stomach cancer studies and has a therapeutic effect due to its regulating effect on various signaling pathways. In silico molecular docking analyses provide information about the binding conformation and affinity of active compounds that act by binding to target receptors. Molecular dynamics is a method that allows the atomic-level behavior of molecules to be observed and analyzed over time, supporting molecular docking analysis. Machine learning (ML) has come to the fore in pharmacological predictions (such as CYP activity, taste activity, ADMET prediction) in recent years. In this study, the interactions of chicoric acid with key cancer targets (mTOR, Akt1, PI3K, EGFR, HER2, and human IκB kinase beta) were examined using molecular docking studies. The obtained interaction profiles and binding affinities with these targets were compared to those of essential drug molecules. In addition, taste activity, CYP activity, and ADMET predictions for chicoric acid were obtained using machine learning-supported web servers.

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Cite This Article

Boyraz, İ., Bıçak, B., Gunduz, S. K. (2026). The Interaction of Chicoric Acid with Cancer-Related Molecular Targets: An Evaluation of In Silico Analyses, CYP and Taste Activities Predictions. Turkish Computational and Theoretical Chemistry, Volume: 10 Issue: 3. https://ajindex.com/articles/1554733

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