Identification of Novel CB2 Ligands through Virtual Screening and In Vitro Evaluation.

ABSTRACT: Cannabinoid receptor type 2 (CB2) is a very promising therapeutic target for a variety of potential indications. However, despite the existence of multiple high affinity CB2 ligands, none have yet been approved as a drug. Therefore, it would be beneficial to explore new chemotypes of CB2 ligands. The recent elucidation of CB2 tertiary structure allows for rational hit identification with structure-based (SB) methods. In this study, we established a virtual screening workflow based on SB techniques augmented with ligand-based ones, including molecular docking, MM-GBSA binding energy calculations, pharmacophore screening, and QSAR. We screened nearly 7 million drug-like, commercially available compounds. We selected 16 molecules for in vitro evaluation and identified two novel, selective CB2

SUBMITTER: Stasiulewicz A 

PROVIDER: S-EPMC9930120 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature