Targeting NOX2: An In-Silico approach with Phytoconstituents to Alleviate Oxidative Stress

The NADPH oxidase (NOX) enzyme family is essential for producing reactive oxygen species (ROS), which act as signaling molecules in numerous physiological functions but can also lead to diseases related to oxidative stress when improperly regulated. NOX2, a crucial isoform mainly found in phagocytic cells, aids in microbial destruction during the respiratory burst through the generation of superoxide and hydrogen peroxide. Nonetheless, its excessive activation has been linked to cardiovascular illnesses, neurodegenerative conditions, and cancer. Utilizing the structural insights from the P22Phox-P47Phox complex (PDB ID: 1WLP), Cytochrome b558 (PDB ID: 1NG2), and NOX2 regulatory domains (PDB ID: 3A1F), this research explores the potential of phytochemicals to act as NOX2 inhibitors. Utilizing in-silico examinations, significant phytochemicals were discovered that exhibited high binding affinity against NOX2. These results establish a basis for creating specific treatments for disorders associated with oxidative stress and inflammation.