In silico drug discovery for potential epidermal growth factor receptor agonists
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 do...
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| Format: | Thesis-Master by Research |
| Language: | English |
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Nanyang Technological University
2024
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| Online Access: | https://hdl.handle.net/10356/178943 |
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| Institution: | Nanyang Technological University |
| Language: | English |
| Summary: | 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. |
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