Novel Scaffolds for Modulation of NOD2 Identified by Pharmacophore-Based Virtual Screening.

ABSTRACT: Nucleotide-binding oligomerization domain-containing protein 2 (NOD2) is an innate immune pattern recognition receptor responsible for the recognition of bacterial peptidoglycan fragments. Given its central role in the formation of innate and adaptive immune responses, NOD2 represents a valuable target for modulation with agonists and antagonists. A major challenge in the discovery of novel small-molecule NOD2 modulators is the lack of a co-crystallized complex with a ligand, which has limited previous progress to ligand-based design approaches and high-throughput screening campaigns. To that end, a hybrid docking and pharmacophore modeling approach was used to identify key interactions between NOD2 ligands and residues in the putative ligand-binding site. Following docking of previously r

SUBMITTER: Guzelj S 

PROVIDER: S-EPMC9405794 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature