Discovery of new antioxidant compounds using molecular docking-based virtual screening

Abstract

The identification of potent antioxidant compounds is a significant area of research due to their therapeutic potential in mitigating oxidative stress-related diseases, including cancer, neurodegenerative disorders, and cardiovascular conditions. This study aims to explore the molecular interactions between selected phytochemical compounds derived from Mangifera indica and targeted protein receptors using in silico molecular docking techniques to discover novel antioxidant candidates. Molecular docking was performed using ArgusLab to predict binding affinities and interaction profiles. Several compounds demonstrated strong binding affinities and stable interactions with the active sites of the target proteins, suggesting a potential for high antioxidant activity as lead compounds. The study highlights the efficiency of computational screening in accelerating the discovery of new antioxidant molecules and establishes a foundation for future in vitro and in vivo validation of these promising compounds.