A comprehensive molecular analysis of cannabidiol: From solid state to antioxidant potential

Cannabis sativa contains approximately 540 natural compounds, including terpenes and flavonoids, and approximately 100 of these compounds are phytocannabinoids, of which the most studied are Δ⁹-tetrahydrocannabinol and cannabidiol. Due to potential therapeutic properties and psychoactive effects dissociated from cannabis consumption, cannabidiol has received significant attention. This study focuses on molecular modeling and the electronic properties of cannabidiol and cannabidiol-type compounds using chemical reactivity descriptors, aiming to understand the potential antioxidant properties. The radicals formed during free radical scavenging processes were evaluated in thermodynamic and electronic terms through the mechanisms of hydrogen atom transfer and one-electron transfer. The topological parameters showed that the interactions are of the closed-shell type and have a van der Waals character, except where the OH group rotation occurs, resulting in an H bond. Calculations of OH bond dissociation enthalpy and ionization potential showed that CBD-C₅ has the best antioxidant potential among cannabidiol-type compounds.