Title:Design and Analysis of Pharmacokinetics, Pharmacodynamics and Toxicological
Analysis of Cannabidiol Analogs using In Silico Tools
Volume: 19
Issue: 10
Author(s): Carlos Roberto Mendes Júnior and Eduardo Damasceno Costa*
Affiliation:
- Department Pharmacy, Faculty of Life Sciences, Sete Lagoas, Minas Gerais, Brazil
Keywords:
Cannabidiol, in silico screening, Cannabis sativa, ADMET predictions, physical-chemical properties, CBD analogs.
Abstract:
Background: Cannabidiol (CBD), a non-psychoactive phytocannabinoid from Cannabis Sativa,
has become an interesting option for medicinal chemists in the development of new drug candidates.
Objective: This study aims to propose analogs with therapeutic potential from the CBD scaffold.
Methods: The 16 analogs proposed were designed using the PubChem Sketcher V. 2.4® software. Already,
CBD analogs were subjected to different in silico tools, such as Molinspiration®; SwissADME®;
SwissTargetPrediction®, and OSIRIS Property Explorer®.
Results and Discussion: The screening of CBD analogs carried out in this study showed compounds 9
and 16 with a good affinity for interactions with CB1 and CB2 receptors. Pharmacokinetic data showed
that these two compounds have good oral absorption. Finally, in silico toxicity data showed that these
compounds pose no risk of a toxic event in humans.
Conclusion: CBD analogs 9 and 16 would have a better profile of drug candidates to be further tested in
vitro and in vivo models.
