Screening for EGFR and AKT dual-target inhibitors

Abstract

Epidermal growth factor EGFR is an important target for non-small cell lung (NSCL) cancer, and inhibitors of AKT protein has been used in many cancer treatments including NSCL cancer. Therefore, screening small molecular inhibitors targeting both EGFR and AKT can help for cancer treatment. In this study, we screened Traditional Chinese Medicine on Immune-Oncology (TCMIO) database for potential natural product inhibitors that can target both EGFR and AKT using ligand-based pharmacophore model, molecular docking, and MD simulations methods. The human endogenous database HMDB was also screened. It was found that TCMIO89212, TCMIO90156 and TCMIO98874 from the TCMIO database had large binding free energies with EGFR and AKT. In the HMDB database, kinetin-7-N-glucoside was found to have ability to bind to EGFR and AKT. These results may provide valuable information for further experimental studies.