Integrated computational and experimental design of copper–gallic acid nanozymes for selective salbutamol detection

Abstract

Salbutamol (SBM), a β₂-adrenergic agonist commonly prescribed for bronchospasm, is increasingly monitored in sports medicine due to its potential misuse as a performance-enhancing agent. To address the need for rapid, cost-effective, and portable anti-doping diagnostics, a nanozyme-based sensing platform using copper–gallic acid hybrid structures (Cu@GA·HSs) was developed. These nanozymes exhibited oxidase-like activity, enabling sensitive and selective optical detection of SBM across a wide concentration range (125–5000 μg mL⁻¹), with excellent analytical accuracy (96.8–99.8%) and precision (CV < 2.0%). The system demonstrated strong operational stability, retaining 60% catalytic activity after 24 days at 4 °C, and strong resistance to chemical interference, including metal ions and non-polar solvents (selectivity coefficient ≈1). Benchmarking against HPLC revealed excellent agreement (R² = 0.997; deviation <0.06%), validating its analytical performance. Molecular docking and dynamics simulations further revealed specific SBM–matrix interactions underlying the sensor's selectivity and robustness. Together, these results highlight a systems-level approach integrating nanozyme chemistry with computational modeling to engineer next-generation biosensors for anti-doping applications.