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

Year 2025, Volume: 9 Issue: 5, 234 - 244, 26.12.2025

Mustafa Tosun , Sultan Erkan

https://doi.org/10.33435/tcandtc.1735971

https://izlik.org/JA93LZ28KD

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.

Keywords

Skin Cancer , Diclofenac , Imiquimod , Lanolin , Bcl-2 , PD-1 , Molecular Docking , 1HJD , 7WVM

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