Journal
CURRENT MEDICINAL CHEMISTRY
Volume 17, Issue 12, Pages 1167-1180Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/092986710790827807
Keywords
GPCR; computational modeling; drug design; protein structure prediction; docking; molecular dynamics; activation mechanism; ligand-receptor interaction
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G protein-coupled receptors (GPCRs) mediate senses such as odor, taste, vision, and pain in mammals. In addition, important cell recognition and communication processes often involve GPCRs. Many diseases involve malfunction of GPCRs, making them important targets for drug development. Indeed, greater than 50 % of all marketed therapeutics act on those receptors. Unfortunately, the atomic-level structures are only available for rhodopsin, beta 2AR, beta 1AR, A2A adenosin and opsin. In silico computational methods, employing receptor-based modeling, offer a rational approach in the design of drugs targeting GPCRs. These approaches can be used to understand receptor selectivity and species specificity of drugs that interact with GPCRs. This review gives an overview of current computational approaches to GPCR model building; ligand-receptor interaction for drug design; and molecular mechanism of GPCR activation from simulation.
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