In silico drug discovery for potential epidermal growth factor receptor agonists

• Main Author: Han, Hao
• Other Authors: Mu Yuguang
• Format: Thesis-Master by Research
• Language: English
• Published: Nanyang Technological University 2024
• Subjects: Medicine, Health and Life Sciences; In silico; Molecular dynamics simulation; Epidermal growth factor receptor
• Online Access: https://hdl.handle.net/10356/178943
• Institution: Nanyang Technological University

This study presents a novel approach in the field of in silico drug discovery, targeting the Epidermal Growth Factor Receptor (EGFR) to identify potential agonists. Utilizing structure-based virtual screening, the research identifies small molecules capable of binding to EGFR's extracellular domain. The methodology includes molecular docking and dynamic simulations to predict binding conformations and analyze ligand-protein interaction stability. This research contributes to the development of therapeutic agents in cancer treatment by focusing on stabilizing the transforming growth factor alpha (TGF-α) /EGFR complex, highlighting promising compounds for future in vitro and in vivo testing.