GPCR Allostery: A View from Computational Biology

Mengrong Li, Yiqiong Bao, Miaomiao Li, Jingjing Guo

Research output: Contribution to journalReview articlepeer-review

3 Citations (Scopus)


G protein-coupled receptors (GPCRs) represent a large superfamily of cell-sur-face proteins that mediate cell signaling and regulate virtually various aspects of physiological and pathological processes, therefore serving as a rich source of drug targets. As intrinsically allosteric proteins, numerous functions of GPCRs are regulated via allostery, whereby allosteric modulators binding at a distal site regulate the function of the typical orthosteric site. However, only a few GPCR allosteric ligands have been presently ap-proved as drugs due to the high dynamic structures of GPCRs. Fortunately, the rapid development of computational biology sheds light on understanding the mechanism of GPCR allosteric ligands, which is critical for the discovery of new therapeutic agents. Here, we present a comprehensive overview of the currently available resources and approaches in computational biology related to G protein-coupled receptor allostery and their conformational dynamics. In addition, current limitations and major challenges in the field are also discussed accordingly.

Original languageEnglish
Pages (from-to)4533-4553
Number of pages21
JournalCurrent Medicinal Chemistry
Issue number40
Publication statusPublished - 2023


  • G protein-coupled receptors
  • allosteric modulators
  • allostery
  • computational biology
  • conformational dynamics
  • molecular dynamics simulation


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