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Computational Modeling of Structure-Function of G Protein-Coupled Receptors with Applications for Drug Design

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Abstract:

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, β2AR, β1AR, 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.

Keywords: GPCR; activation mechanism; computational modeling; docking; drug design; ligand-receptor interaction; molecular dynamics; protein structure prediction

Document Type: Research Article

DOI: http://dx.doi.org/10.2174/092986710790827807

Affiliations: Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China.

Publication date: April 1, 2010

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  • Current Medicinal Chemistry covers all the latest and outstanding developments in medicinal chemistry and rational drug design. Each issue contains a series of timely in-depth reviews written by leaders in the field covering a range of the current topics in medicinal chemistry. Current Medicinal Chemistry is an essential journal for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important developments.
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