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TitleVirtual library docking for cannabinoid-1 receptor agonists with reduced side effects.
Journal, issue, pagesNat Commun, Vol. 16, Issue 1, Page 2237, Year 2025
Publish dateMar 6, 2025
AuthorsTia A Tummino / Christos Iliopoulos-Tsoutsouvas / Joao M Braz / Evan S O'Brien / Reed M Stein / Veronica Craik / Ngan K Tran / Suthakar Ganapathy / Fangyu Liu / Yuki Shiimura / Fei Tong / Thanh C Ho / Dmytro S Radchenko / Yurii S Moroz / Sian Rodriguez Rosado / Karnika Bhardwaj / Jorge Benitez / Yongfeng Liu / Herthana Kandasamy / Claire Normand / Meriem Semache / Laurent Sabbagh / Isabella Glenn / John J Irwin / Kaavya Krishna Kumar / Alexandros Makriyannis / Allan I Basbaum / Brian K Shoichet /
PubMed AbstractVirtual library docking can reveal unexpected chemotypes that complement the structures of biological targets. Seeking agonists for the cannabinoid-1 receptor (CB1R), we dock 74 million tangible ...Virtual library docking can reveal unexpected chemotypes that complement the structures of biological targets. Seeking agonists for the cannabinoid-1 receptor (CB1R), we dock 74 million tangible molecules and prioritize 46 high ranking ones for de novo synthesis and testing. Nine are active by radioligand competition, a 20% hit-rate. Structure-based optimization of one of the most potent of these (K = 0.7 µM) leads to '1350, a 0.95 nM ligand and a full CB1R agonist of G signaling. A cryo-EM structure of '1350 in complex with CB1R-G confirms its predicted docked pose. The lead agonist is strongly analgesic in male mice, with a 2-20-fold therapeutic window over hypolocomotion, sedation, and catalepsy and no observable conditioned place preference. These findings suggest that unique cannabinoid chemotypes may disentangle characteristic cannabinoid side-effects from analgesia, supporting the further development of cannabinoids as pain therapeutics.
External linksNat Commun / PubMed:40044644 / PubMed Central
MethodsEM (single particle)
Resolution3.2 - 3.35 Å
Structure data

46828

9dgi

EMDB-46828, PDB-9dgi:
Cannabinoid receptor 1-Gi complex with novel ligand
Method: EM (single particle) / Resolution: 3.35 Å

47992

9ego

EMDB-47992, PDB-9ego:
Cannabinoid receptor 1-Gi complex with novel ligand
Method: EM (single particle) / Resolution: 3.2 Å

Chemicals


ChemComp, No image

ChemComp-YVF:
Unknown entry

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsSIGNALING PROTEIN / GPCR / G protein / Gi / cannabinoid receptor / CB1

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