In silico study of the pharmacokinetics and human and environmental toxicological analysis of cannabidiol.

Abstract

Cannabidiol (CBD), a key cannabinoid found in Cannabis sativa, has garnered significant attention for its therapeutic potential, including antimicrobial, antipsychotic, and neuroprotective effects. This study conducted an in silico investigation to predict the pharmacokinetic and toxicological profile of CBD, using molecular modelling and computational simulations. The results revealed that CBD has favourable properties for oral bioavailability, including moderate molecular weight and compliance with Lipinski's Rule of Five, although its high lipophilicity (LogP) could limit absorption. CBD demonstrated a high ability to cross the blood-brain barrier, making it promising for central nervous system therapies. Toxicological assessments showed CBD to be non-carcinogenic and non-toxic to the kidneys or respiratory system. However, potential reproductive toxicity and interactions with hormonal receptors highlight areas requiring further research. Environmentally, CBD is highly biodegradable, posing minimal risk to bees and crustaceans, though its moderate toxicity to fish warrants ongoing ecotoxicological monitoring. Overall, CBD shows promise as a therapeutic agent, but certain risks require further investigation.