In recent years, the pursuit of innovative drug delivery systems has intensified as conventional chemotherapy continues to be hindered by issues such as low solubility, instability, and systemic toxicity. This thesis presents an integrated computational–experimental strategy aimed at overcoming these challenges through the nanoencapsulation of the redox-active anticancer compound QPhNO₂ within biodegradable polymers (PLGA, PCL) and the biocompatible polymer PMMA. The work builds upon a comprehensive review of current nanocarrier systems, identifying critical limitations in state-of-the-art approaches and establishing the need for more effective delivery platforms. Advanced in silico techniques, including molecular docking and density functional theory, were employed to elucidate the molecular interactions between QPhNO₂ and the polymer matrices, guiding the rational design of the experimental protocols. Experimentally, nanoparticles were synthesized using an optimized solvent emulsification–evaporation process and rigorously characterized via dynamic light scattering, UV–Vis and FTIR spectroscopy, Thermogravimetric analysis, and electron microscopy, demonstrating significant improvements in drug stability, encapsulation efficiency, and controlled release profiles. Notably, drug release kinetics were evaluated under various pH conditions, suggesting the potential for tailored clinical applications across different physiological environments. Furthermore, the development of a dedicated data analysis tool enhanced calibration, quantification, and kinetic modeling, thereby ensuring analytical robustness and reproducibility. Collectively, these findings not only advance the nanoencapsulation of QPhNO₂ but also offer a replicable framework for the design of next-generation nanocarriers, with promising implications for reducing systemic toxicity and improving therapeutic efficacy in precision medicine.