MAEJO INTERNATIONAL JOURNAL OF SCIENCE & TECHNOLOGY

Volume 16, No. 03, Month SEPTEMBER, Year 2022, Pages 208 - 222

Potential human protein targets of cannabidiol revealed by computer-aided structural analysis

Nipitpon Jaroenkit and Sirawit Ittisoponpisan

Abstract Download PDF

Cannabis has been shown to exhibit some therapeutic properties in traditional medicine. However, the molecular insights of its active compound cannabidiol (CBD) remain to be further elucidated. In this study we used bioinformatics approaches to discover potential human protein targets of CBD, how CBD interacts with its putative targets, and its potential pharmaceutical effects. By using a homology approach, we identified 139 human proteins that are homologous to CB1 receptor—the main protein target of CBD. Docking simulations were performed and confirmed on 26 targets, of which 17 were potentially novel. Muscarinic acetylcholine receptor M5 and melatonin receptor type 1B were predicted to have vina scores comparable to the CB1 receptor. These receptors were also shown to be targeted by drugs designed for treating psychological conditions and sleeping disorders. Nonetheless, CBD has a unique structure that was not predicted to be highly similar to other commercial drugs listed on DrugBank. Our in-silico findings provide insights into the binding association between CBD and its putative targets, which could be further studied in vitro and could be of great benefit to clinical researchers in order to utilise cannabis for medical purposes.

Keywords

cannabis, cannabidiol, bioinformatics, drug repurposing, homology

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