In Silico Screening of Cannabis sativa Phytochemicals as Potential Ornithine Decarboxylase Inhibitors for Anti-Leishmanial Drug-Prioritized Compound Development

Abstract

Simple Summary Leishmaniasis is considered a neglected tropical disease due to limited treatment options, increasing resistance to prioritized compounds, and high toxicity associated with treatment, necessitating the exploration of new potential treatment approaches with improved safety profiles. In this research, computational tools were used to evaluate the efficacy of certain natural bioactive compounds on Ornithine Decarboxylase, which is a key enzyme involved in parasite viability. Molecular docking found several compounds, including Sanguinarine, Rutin, Evodiamine, Cannabinol, and β-sitosterol, with good binding energy and interaction patterns. Further, molecular dynamics studies showed that Rutin and Evodiamine had relatively stable interactions with the protein target. Overall, the current findings suggest that selected natural compounds could serve as potential candidates for prioritized compound development in the treatment of leishmaniasis.