Virtual screening for identification of novel potent EGFR inhibitors through Autodock Vina molecular modeling software

Swati Chaurasiya, Paranjeet Ka

Abstract

Cancer is a malignant disease and causing the high rate of mortality and morbidity. Current strategies for the treatment include chemotherapy, radiation therapy and surgery. There are various validated targets are explored and among them EGFR (Epidermal growth factor receptor) is most recently known to control the cancer and also implicated in more than 30% case of epidermal cancers. EGFR is a cell surface protein which involves in the cell proliferation and plays a crucial role in progression of cancer. Mutation in EGFR leads to the development of cancer. Only few drugs are available targeting the EGFR such as gefitinib, erlotinib, afatinib, brigatinib, icotinib and cetuximab. So herein we tried to explore the EGFR for identification of novel ligands through virtual screening by using Autodock Vina as molecular docking software. Among tested ligand indole ligand (5) showed better binding affinity. The novel identified ligands can be helpful in drug discovery and development and also can serve a better therapeutic substitute in case of drug resistant.