Importance of protein dynamics in the structure-based drug discovery of class A G protein-coupled receptors (GPCRs)

Yoonji Lee, Raudah Lazim, Stephani Joy Y. Macalino, Sun Choi

Research output: Contribution to journalReview article

6 Scopus citations

Abstract

Demand for novel GPCR modulators is increasing as the association between the GPCR signaling pathway and numerous diseases such as cancers, psychological and metabolic disorders continues to be established. In silico structure-based drug design (SBDD) offers an outlet where researchers could exploit the accumulating structural information of GPCR to expedite the process of drug discovery. The coupling of structure-based approaches such as virtual screening and molecular docking with molecular dynamics and/or Monte Carlo simulation aids in reflecting the dynamics of proteins in nature into previously static docking studies, thus enhancing the accuracy of rationally designed ligands. This review will highlight recent computational strategies that incorporate protein flexibility into SBDD of GPCR-targeted ligands.

Original languageEnglish (US)
Pages (from-to)147-153
Number of pages7
JournalCurrent Opinion in Structural Biology
Volume55
DOIs
StatePublished - Apr 2019
Externally publishedYes

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology

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