Molecular Docking Studies on Eudesmane Sesquiterpenes as Potential Anti-leishmanial Agents

Abstract

In this study, potential inhibitors against Leishmania were identified by docking 30  bioactive compounds from the methanol extract of Solanum erianthum leaves with  key Leishmania protein targets. Among the screened compounds, six demonstrated  strong binding affinities, with docking scores ranging from −9.2 to −11.4 kcal/mol,  particularly against enzymes like trypanothione reductase and arginase, which are  crucial for Leishmania’s survival. Experimental validation using in vitro assays  confirmed the inhibitory activity of the top three compounds, showing IC50 values  between 10 to 25 µM. The findings suggest that compounds from Solanum erianthum have the potential to act as lead inhibitors for Leishmania proteins,  especially with binding affinity values 30–50% higher than standard inhibitors.  Further experimental tests, including enzyme inhibition assays and Leishmania- infected animal models, will be conducted to evaluate their in vivo efficacy. Lead  optimization, including structural modifications, is recommended to enhance potency, with a focus on improving pharmacokinetic properties. Visual representations, including protein-ligand interaction diagrams, demonstrated  strong hydrogen bonding and hydrophobic interactions, which are critical for the  compounds' inhibitory effects.