Retrospective ensemble docking of allosteric modulators in an adenosine G-protein-coupled receptor.

ABSTRACT:

Background

Ensemble docking has proven useful in drug discovery and development. It increases the hit rate by incorporating receptor flexibility into molecular docking as demonstrated on important drug targets including G-protein-coupled receptors (GPCRs). Adenosine A₁ receptor (A₁AR) is a key GPCR that has been targeted for treating cardiac ischemia-reperfusion injuries, neuropathic pain and renal diseases. Development of allosteric modulators, compounds binding to distinct and less conserved GPCR target sites compared with agonists and antagonists, has attracted increasing interest for designing selective drugs of the A₁AR. Despite significant advances, more effective approaches are needed to discover potent and selective allosteric modulators of

SUBMITTER: Bhattarai A 

PROVIDER: S-EPMC7261249 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature