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Published on: August 29, 2015
Identification of Dual-Target Inhibitors for Epidermal Growth Factor Receptor and AKT: Virtual Screening Based on
Hanyu Yang1, Zhiwei Zhang1, Qian Liu2
1College of Physics, Qingdao University, Qingdao 266071, China.
Abstract:
Epidermal growth factor EGFR is an important target for non-small cell lung (NSCL) cancer, and inhibitors of the AKT protein have been used in many cancer treatments, including those for NSCL cancer. Therefore, searching small molecular inhibitors which can target both EGFR and AKT may help cancer treatment. In this study, we applied a ligand-based pharmacophore model, molecular docking, and MD simulation methods to search for potential inhibitors of EGFR and then studied dual-target inhibitors of EGFR and AKT by screening the immune-oncology Chinese medicine (TCMIO) database and the human endogenous database (HMDB). It was found that TCMIO89212, TCMIO90156, and TCMIO98874 had large binding free energies with EGFR and AKT, and HMDB0012243 also has the ability to bind to EGFR and AKT. These results may provide valuable information for further experimental study.
Insights
Researchers identified potential dual-target inhibitors for non-small cell lung cancer (NSCLC). These compounds target both Epidermal Growth Factor Receptor (EGFR) and AKT protein, offering new avenues for NSCLC treatment development.
Area of Science:
- Computational chemistry and drug discovery
- Oncology and molecular targeted therapy
Background:
- Epidermal Growth Factor Receptor (EGFR) is a key target in non-small cell lung cancer (NSCLC).
- AKT protein inhibitors are utilized in various cancer therapies, including NSCLC treatment.
- Developing dual-target inhibitors for both EGFR and AKT presents a promising strategy for enhanced cancer treatment.
Purpose of the Study:
- To identify novel small molecular inhibitors targeting both EGFR and AKT.
- To explore potential dual-target inhibitors from the Chinese medicine (TCMIO) and human endogenous (HMDB) databases.
Main Methods:
- Utilized a ligand-based pharmacophore model for initial screening of EGFR inhibitors.
- Employed molecular docking and Molecular Dynamics (MD) simulations to assess binding affinities.
- Screened the immune-oncology Chinese medicine (TCMIO) and human endogenous (HMDB) databases.
Main Results:
- Identified TCMIO89212, TCMIO90156, and TCMIO98874 as compounds with significant binding free energies for both EGFR and AKT.
- HMDB0012243 demonstrated potential binding capabilities for both EGFR and AKT.
- These identified compounds show promise as dual-target inhibitors.
Conclusions:
- The study successfully identified potential dual-target inhibitors for EGFR and AKT from selected databases.
- The findings provide a valuable foundation for subsequent experimental validation and drug development.
- These novel inhibitors could offer new therapeutic strategies for non-small cell lung cancer.
