Structure-Based Virtual Screening and Molecular Dynamics of Quercetin and Its Natural Derivatives as Potent Oxidative Stress Modulators in ROS-induced Cancer

Quercetin derivatives are known to have significant anticancer activity. The activity is strongly influenced by the type and position of substituent group. By studying structural pattern quercetin its impact on their binding affinity, development quercetin-based drugs can be optimized. study aimed determine 3D structure, type, moiety against ROS-modulating enzymes that play a role in induction growth ROS-induced cancer. 23 natural were docked 7 using Autodock Vina affinity interaction. interaction stability was further studied through molecular dynamics simulation CABS Flex 2.0 server. Determination crucial amino acid targets group determined DockFlin. Finally, toxicity each test ligand pkCSM highest for SOD NOX produced 3'-glucoside with energy -10.2 -12.8 kcal/mol. 3,4'-diglucoside had CAT GR at -11.5 -10.5 kcal/mol, respectively. Routine LOX (-10.9). 3-O-xyloside 3-O-rhamnoside-7-O-glucoside XO value -10.4 glucose prenyl groups beneficial interacting all except XO. In contrast, methoxy negatively affects interactions receptors. perfect fit between pocket structure greatly benefits accessing more acids pocket. Their show 3'-glucoside, 3,4'-diglucoside, rutin potent oxidative stress modulators treating