The role of a dynamic conformational ensemble in molecular recognition, activation and drug design
The bioaminergic receptors belong to the G protein-coupled receptors and represent the important drug targets for cardiovascular and neurodegenerative disorders. In this work, molecular dynamics simulations of the bioaminergic receptors in the free form and ligand bound forms have been conducted in...
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Queen's University Belfast
2013
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.603067 |
| Summary: | The bioaminergic receptors belong to the G protein-coupled receptors and represent the important drug targets for cardiovascular and neurodegenerative disorders. In this work, molecular dynamics simulations of the bioaminergic receptors in the free form and ligand bound forms have been conducted in the realistic environment in order to address the pharmacological issues such as ligand sub-type selectivity, functional selectivity and selective polypharmacology. Our results provide novel computational protocols that can be used for structure-based drug design of the bioaminergic receptors and are applicable for the structural studies of the other drug targets . |
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