Theoretical Studies of G-Protein-Coupled Receptors
Dr Xianqiang Sun, Guangzhou Medical University/ Wuxi Apptec, gave this presentation at the “Streamlining Drug Discovery” symposium held in Shanghai, China on 31 May 2018.
The family of G-protein-coupled receptors (GPCRs) contains the largest number of drug targets in the human body, with more than a quarter of the clinically used drugs targeting them. Because of the important roles GPCRs play in the human body, the mechanisms of activation of GPCRs or ligands binding to GPCRs have captivated a great deal of research interest since their discovery. A number of GPCR crystal structures determined in recent years have provided us with unprecedented opportunities to investigate how GPCRs function through the conformational changes regulated by their ligands. This has motivated me to perform molecular dynamics (MD) simulations in combination with a variety of other modeling methods to study the activation of some GPCRs and their ligand selectivity. To address these two issues, we are using opioid receptor, β2 Adrenergic receptor and corticotropin-releasing factor receptors as example to address these two issues and interesting results will be listed in my presentation.
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