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Cover Feature: Purinergic Signaling: Impact of GPCR Structures on Rational Drug Design (ChemMedChem 21/2020)
Author(s) -
Salmaso Veronica,
Jacobson Kenneth A.
Publication year - 2020
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.202000799
Subject(s) - purinergic receptor , g protein coupled receptor , drug design , adenosine receptor , homology modeling , computational biology , agonist , chemistry , receptor , drug , docking (animal) , pharmacology , stereochemistry , biochemistry , biology , medicine , enzyme , nursing
The Cover Feature depicts the poses of two ligands at their GPCR binding sites in the framework of a capsule, highlighting the impact of GPCR structures in drug design. The poses of A 3 adenosine receptor agonist MRS5698 and P2Y 14 receptor antagonist PPTN at their respective receptor binding sites are shown in the left and right side of the capsule, respectively. These complexes were obtained by homology modeling of the receptors, followed by molecular docking and molecular dynamics, and have facilitated further derivatization. Recent applications of structure‐based drug design to three purinergic GPCRs are featured: P2Y 1 R, P2Y 14 R, and A 3 AR. Cover design by Veronica Salmaso. More information can be found in the Review by Veronica Salmaso and Kenneth A. Jacobson.