In Silico Investigation of the Effect of Cannabidiolic Acid (CBDA) on Muscarinic Acetylcholine Receptors by Molecular Docking Method

Abstract

Introduction: Cannabis sativa contains phytocannabinoids with therapeutic potential for various diseases. Cannabidiolic acid (CBDA), such as phytocannabinoid, has demonstrated antiemetic effects. Postoperative nausea and vomiting are common complications often mediated by muscarinic acetylcholine receptors (mAChRs) in the vomiting center of the brain. This study aimed to investigate the antiemetic effects of CBDA on mAChRs using in silico methods.

Methods: The molecular structure of CBDA was obtained from the PubChem database. Molecular docking simulations with mAChRs were performed using the AutoDock Vina program. Docking results were visualized and analyzed with the Discovery Studio Visualizer software. N – [ methyl – 3 H]scopolamine (NMS), a known muscarinic receptor antagonist, was used as a reference drug for comparison.

Results: CBDA demonstrated strong binding affinity with mAChRs, particularly M1 and M3, through significant hydrogen and hydrophobic interactions. Compared to the reference drug NMS, CBDA exhibited significant binding affinity to the receptors, suggesting possible biological activities.

Conclusions: CBDA demonstrated comparable binding affinities to NMS, indicating its potential as a candidate for further antiemetic research. CBDA demonstrated comparable binding affinities to NMS, suggesting that it may have potential for antiemetic applications. However, further studies are needed to clarify its mechanism of action and clinical relevance. Also, its binding profile suggests potential for antiemetic applications, pending functional confirmation. Further in vitro and in vivo studies are required to validate these findings.