Quantum chemical and Molecular docking studies of Naringin: A potent anti-cancer drug

Abstract

Breast cancer is one of the most frequent female cancer. The currently available therapeutics are induces cancer cell
death and also developing side effects in healthy cells. To overcome the chemotherapeutic challenges, plant-based
phytochemicals and nutraceuticals are consist efficient anticancer activity. Naringin is one of the plant derived
flavonoids, naturally present in citrus fruits with anticancer activity. In this present study, we analyze the frontier
molecular orbital (HOMO-LUMO) for chemical potential and stability of molecules and also the molecular docking
studies of naringin to find the binding efficiency of ligand and breast cancer marker proteins. The 3D structure of
proteins is retrieved from the RCSB protein data bank and the tool autodock vina helps in molecular docking
studies. Among the seven target proteins, PR have efficient binding energy (-9.3 Kcal/mol), which confirms the
potential to target breast cancer.