In-Silico Screening of Flavonoids Targeted for Death Receptors in Cancer by Using Hex Molecular Docking

Objective: Docking is one of the major tools in the drug development process, here we have selected certain flavonoid molecules such as Formononetin, Tangeritin, Myricetin and Kaempferol and we docked against Death Receptors (DRs) for the prevention of cancer progression. Materials and Methods: In this study, Protein Ligand Docking, we have used HEX as a Docking Software. Receptor structure was obtained from Protein Data Bank (PDB) while the ligand is drawn by using the Chem Draw Software and docking was done according to the specified parameters. Results: All the investigatory molecules except tangeritin (DR5 -212.2; DR 2 -231.1) showed higher energy values on the Death Receptor 5 (Formononetin DR5 -197.8) which states, these flavonoid molecules are having higher affinity and steric compatibility to Death Receptor 5, where DR5 mediates the TRAIL mediated apoptosis. Tangeritin molecule shows higher energy values at DR2 -231.1, it may mediate its effect through the Fas apoptotic path. The Docked molecules are viewed with the help of chimera software to discover the interaction of molecules with the receptors. Conclusion: From the present study, it is confirmed that these investigatory molecules showed a predictable effect over Death Receptors, and further studies will be carried out with ADME/T (Absorption, Distribution, Metabolism, Elimi nation, Toxicity) Tool.