Cannabinoid 1 (CB1) receptor is a highly expressed membrane protein in the central nervous system implicated in nociception and as a drug target for its analgesic capabilities. One promising drug candidate for this receptor is cannabidiol (CBD) one of the two main phytocannabinoids of <i>Cannabis sativa</i>. CBD pharmacology has shown its potential to modulate CB1, however, its mode of binding and mechanism has remained elusive. Here we present possible binding modes with different drug targets like CBD and endocannabinoids, screened using AutoDock Vina to generate binding poses. Additionally, we have quantified and analyzed the CB1 and drug complex interactions using the ONIOM QM/MM method. Results demonstrate the important residues involved at the binding site and the structure-activity relationship between the different targets was quantified using interaction energies between the QM and MM regions.

ONIOM Virtual screening of the CB1 receptor and target identification

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.