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

Exploring the Molecular Affinities of Common Topical Agents to Bcl-2 and PD-1 Proteins Using Docking Simulations

Mustafa Tosun(SİVAS CUMHURİYET ÜNİVERSİTESİ)0000-0002-6189-8016
Sultan Erkan(CUMHURIYET UNIVERSITY, FACULTY OF SCIENCE, DEPARTMENT OF CHEMISTRY, CHEMISTRY PR.)0000-0001-6744-929X
Pages
—
Publication Date
2025-12-26
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AI Summary & Key Takeaways

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

These findings support the molecularly targeted actions of imiquimod and diclofenac in skin cancer treatment and provide new insights into their underlying mechanisms of action.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Skin cancer is among the most common malignancies worldwide, highlighting the need for novel, target-oriented therapeutic strategies.
📊
Key Findings & Data:In this study, the molecular-level interactions of three active compounds—diclofenac, imiquimod, and lanolin, which are widely used in topical skin cancer treatments—were investigated using computational (in silico) methods against two key proteins associated with skin cancer: Bcl-2 (1HJD) and PD-1 (7WVM).
💡
Conclusion & Impact:These findings support the molecularly targeted actions of imiquimod and diclofenac in skin cancer treatment and provide new insights into their underlying mechanisms of action.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Skin Cancer · Diclofenac · Imiquimod

Abstract

Skin cancer is among the most common malignancies worldwide, highlighting the need for novel, target-oriented therapeutic strategies. In this study, the molecular-level interactions of three active compounds—diclofenac, imiquimod, and lanolin, which are widely used in topical skin cancer treatments—were investigated using computational (in silico) methods against two key proteins associated with skin cancer: Bcl-2 (1HJD) and PD-1 (7WVM). Molecular docking analyses revealed that both imiquimod and diclofenac exhibited high binding affinities toward the target proteins. Notably, imiquimod demonstrated strong interactions with PD-1, a key immune checkpoint protein, supporting its immunotherapeutic potential. Diclofenac, on the other hand, showed significant binding to Bcl-2, suggesting a possible role in apoptosis induction. Lanolin exhibited limited binding, likely due to its primary role as an emollient or carrier rather than a therapeutic agent. These findings support the molecularly targeted actions of imiquimod and diclofenac in skin cancer treatment and provide new insights into their underlying mechanisms of action.

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Cite This Article

Tosun, M., Erkan, S. (2025). Exploring the Molecular Affinities of Common Topical Agents to Bcl-2 and PD-1 Proteins Using Docking Simulations. Turkish Computational and Theoretical Chemistry, Volume: 9 Issue: 5 Special Issue. https://doi.org/10.33435/tcandtc.1735971

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