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© Research
Publication : Bioinformatics (Oxford, England)

The Glycine Receptor Allosteric Ligands Library (GRALL).

Scientific Fields
Diseases
Organisms
Applications
Technique

Published in Bioinformatics (Oxford, England) - 01 Jun 2020

Cerdan AH, Sisquellas M, Pereira G, Barreto Gomes DE, Changeux JP, Cecchini M,

Link to Pubmed [PMID] – 32163115

Link to DOI – 10.1093/bioinformatics/btaa170

Bioinformatics 2020 06; 36(11): 3379-3384

Glycine receptors (GlyRs) mediate fast inhibitory neurotransmission in the brain and have been recognized as key pharmacological targets for pain. A large number of chemically diverse compounds that are able to modulate GlyR function both positively and negatively have been reported, which provides useful information for the development of pharmacological strategies and models for the allosteric modulation of these ion channels.Based on existing literature, we have collected 218 unique chemical entities with documented modulatory activities at homomeric GlyR-α1 and -α3 and built a database named GRALL. This collection includes agonists, antagonists, positive and negative allosteric modulators and a number of experimentally inactive compounds. Most importantly, for a large fraction of them a structural annotation based on their putative binding site on the receptor is provided. This type of annotation, which is currently missing in other drug banks, along with the availability of cooperativity factors from radioligand displacement experiments are expected to improve the predictivity of in silico methodologies for allosteric drug discovery and boost the development of conformation-based pharmacological approaches.The GRALL library is distributed as a web-accessible database at the following link: https://ifm.chimie.unistra.fr/grall. For each molecular entry, it provides information on the chemical structure, the ligand-binding site, the direction of modulation, the potency, the 3D molecular structure and quantum-mechanical charges as determined by our in-house pipeline.mcecchini@unistra.fr.Supplementary data are available at Bioinformatics online.

https://pubmed.ncbi.nlm.nih.gov/32163115