Molecular Docking and Antileishmanial Potential of Isolated Compounds from Asparagus gracilis

Background: Leishmaniasis remains a neglected tropical disease with high global disease burden and limited safe therapeutic options. Medicinal plants offer an important source of bioactive compounds for drug development. Objective: This study aimed to isolate and characterize bioactive compounds from Asparagus gracilis and evaluate their antileishmanial potential using both in vitro and in silico approaches. Methods: The plant was shade-dried, extracted with methanol, and fractionated using solvents of increasing polarity. Bioactive fractions were subjected to column chromatography, and compounds were characterized by proton nuclear magnetic resonance (^1H-NMR). Antileishmanial activity was assessed against Leishmania tropica promastigotes using the MTT assay. Molecular docking was performed against leishmanolysin GP63 (PDB: 1LML) using MOE software. Results: The ethyl acetate fraction displayed the highest antileishmanial activity with an IC₅₀ value of 13.5 µg/mL. Ferulic acid was isolated at 4% ethyl acetate–n-hexane solvent system and identified as the major bioactive compound. The compound exhibited dose-dependent inhibition of L. tropica promastigotes with an IC₅₀ of 11.1 µg/mL. Docking studies revealed strong binding affinity with GP63, showing four hydrogen bonds and a binding energy of −5.9 kcal/mol. Conclusion: The results suggest that ferulic acid from A. gracilis exhibits promising antileishmanial activity. This compound can serve as a potential lead for the development of new antileishmanial agents.