Journal of Molecular and Pharmaceutical Sciences
Volume 4, Numéro 1, Pages 166-175
2025-06-30
Repurposing Beta Blockers Drugs As Anti-cancer Agents: Virtual Screening, Molecular Docking Simulations
Authors : Kadri Rayene . Bouchekioua Saad . Bahi Meriem . Djekoun Abdelhamdi .
Abstract
The repurposing of existing drugs represents a strategic approach to accelerate the discovery of novel anticancer agents while reducing the time, cost, and risk associated with traditional drug development pipelines. Beta-adrenergic receptor antagonists (beta-blockers), primarily indicated for cardiovascular conditions, have shown emerging potential as modulators of tumor progression via β-adrenergic signaling pathways. This study employed in silico methodology combining virtual screening and molecular docking to evaluate a library of FDA-approved beta-blockers and its derivates for anticancer potential. Protein targets associated with hormonal receptor (androgen receptor) were selected to assess the antiproliferation properties of : selective beta blockers (SBBs) and non-selective beta blockers (NSBBs) against prostate cancer. Docking simulations were conducted using PyRx 0.8 virtual Screening tool (https://pyrx.sourceforge.io › downloads) via AutodockVina v1.1.2 [7], molecular interactions, were vizualised using BIOAVIA Discovery Studio Visualizer v25.14.0 (https://discover.3ds.com/discovery-studio-visualizer-download ) [8]. Several beta-blockers, notably propranolol and carvedilol, exhibited high binding affinities and favorable interaction profiles with multiple oncogenic targets, suggesting their potential utility in anticancer therapy. These findings provide computational evidence supporting the repurposing of beta-blockers in oncology and highlight the value of virtual screening in drug discovery. This work aims to explore the distinctions between the major types of BBs: NSBBs and SBBs, and their contributions to combinatory cancer treatment via virtual screening technique. Within the last decade, researchers have studied the potential use of BBs as a therapeutic option for cancer treatment, but could beta-blockers respond optimally to repositioning, as an anticancer treatment, against prostate cancer?
Keywords
repurposing ; Beta blockers ; Virtual screening ; Molecular dokcing ; anticancer agent
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