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In silico Exploration of the Conformational Universe of GPCRs. | LitMetric

In silico Exploration of the Conformational Universe of GPCRs.

Mol Inform

Pharmacoinformatics group, Research Programme on Biomedical Informatics (GRIB), Universitat Pompeu Fabra (UPF)-Hospital del Mar Medical Research Institute (IMIM), Parc de Recerca Biomèdica de Barcelona (PRBB), Dr. Aiguader, 88, 08003, Barcelona, Spain.

Published: July 2016

AI Article Synopsis

  • GPCRs have a wide range of structural configurations, transitioning from inactive to active states, with many intermediate states still not fully understood.
  • Understanding these configurations and how they change is a key challenge in molecular biophysics, as it can lead to more precise drug design.
  • The review highlights important receptor regions for different states and discusses computational methods to analyze GPCR structure and guide drug development.

Article Abstract

The structural plasticity of G protein coupled receptors (GPCRs) leads to a conformational universe going from inactive to active receptor states with several intermediate states. Many of them have not been captured yet and their role for GPCR activation is not well understood. The study of this conformational space and the transition dynamics between different receptor populations is a major challenge in molecular biophysics. The rational design of effector molecules that target such receptor populations allows fine-tuning receptor signalling with higher specificity to produce drugs with safer therapeutic profiles. In this minireview, we outline highly conserved receptor regions which are considered determinant for the establishment of distinct receptor states. We then discuss in-silico approaches such as dimensionality reduction methods and Markov State Models to explore the GPCR conformational universe and exploit the obtained conformations through structure-based drug design.

Download full-text PDF

Source
http://dx.doi.org/10.1002/minf.201600012DOI Listing

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