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Journals / Turkish Computational and Theoretical Chemistry / 2025 / Volume: 9 Issue: 5 Special Issue

Exploring the Anticancer Potential of Selected Cucurbitacin Derivatives through Multitarget Interactions with Breast Cancer-Related Proteins: An In Silico Approach

Gopalasatheeskumar K0000-0003-0231-7645
Siva Kumar S0009-0008-7992-915X
Prabhakar V0009-0001-2579-2273
Praveen N0009-0007-3266-6092
Pages
—
Publication Date
2025-12-26
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AI Summary & Key Takeaways

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

The docking results showed Cucurbitacin-I to have the greatest binding affinities towards several targets, specifically EGFR (-8.41 kcal/mol) and MAPK (-8.25 kcal/mol), to the crucial amino acid residues critical for kinase action.

📌 3 Key Takeaways

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Objective & Hypothesis:Breast cancer continues to be a major cause of death globally and thus the need to search for new anticancer agents.
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Key Findings & Data:This research used molecular docking to assess the binding ability and mode of interaction of chosen cucurbitacins (A, H, I, J, and L) against various breast cancer-related protein targets, i.e., EGFR (7PCD), HER2 (2XKN), PI3K (5FXS), mTOR (6BTY), MAPK (2ERL), and CDK2 (1H60).
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Conclusion & Impact:The docking results showed Cucurbitacin-I to have the greatest binding affinities towards several targets, specifically EGFR (-8.41 kcal/mol) and MAPK (-8.25 kcal/mol), to the crucial amino acid residues critical for kinase action.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Cucurbitacins · breast cancer · molecular docking

Abstract

Breast cancer continues to be a major cause of death globally and thus the need to search for new anticancer agents. Cucurbitacins, which are naturally occurring tetracyclic triterpenoids, have exhibited notable anticancer properties. This research used molecular docking to assess the binding ability and mode of interaction of chosen cucurbitacins (A, H, I, J, and L) against various breast cancer-related protein targets, i.e., EGFR (7PCD), HER2 (2XKN), PI3K (5FXS), mTOR (6BTY), MAPK (2ERL), and CDK2 (1H60). The docking results showed Cucurbitacin-I to have the greatest binding affinities towards several targets, specifically EGFR (-8.41 kcal/mol) and MAPK (-8.25 kcal/mol), to the crucial amino acid residues critical for kinase action. Strong interactions were also observed with Cucurbitacin-L towards CDK2 (-8.93 kcal/mol), predicting cell cycle progression inhibition. These findings suggest the potential of cucurbitacins as multi-targeting inhibitors in breast cancer therapy, which is a platform for subsequent experimental validation and drug discovery.

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Cite This Article

K, G., S, S. K., V, P., N, P. (2025). Exploring the Anticancer Potential of Selected Cucurbitacin Derivatives through Multitarget Interactions with Breast Cancer-Related Proteins: An In Silico Approach. Turkish Computational and Theoretical Chemistry, Volume: 9 Issue: 5 Special Issue. https://doi.org/10.33435/tcandtc.1710095

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