In Vitro and In Silico Evaluation of the Antileishmanial Potential of Isolated Compounds from Ifloga spicata

Abstract

 Ifloga spicata is a tiny annual herb of the Asteraceae family. It is used to treat a wide range of disorders, including heart diseases, skin diseases, and leishmaniasis. The aim of this research is to evaluate the effectiveness of compounds isolated from Ifloga spicata for controlling leishmaniasis, via a combination of in vitro and in silico studies. Ifloga spicata was chosen due to its high concentration of secondary metabolites and its historic use in treating leishmaniasis. According to the increasing sequence of polarity, the crude extract and its derived n-hexane, chloroform, ethyl acetate, methanolic, and aqueous fractions were made. The previously discovered bioactive ethyl acetate soluble fraction was suggested for further investigation using column chromatography. Two chemicals were recovered from the ethyl acetate fraction. The structure of these compounds was determined using Mass, ¹H-NMR, and ¹³C-NMR spectroscopy, which confirmed that the pure compounds were Dodecane and Tetradecane. The compounds were evaluated for antileishmanial activity in vitro using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. Both the compounds showed promising anti-leishmanial activity. These compounds were subjected to a molecular docking analysis to find their binding energy with the parasite enzyme trypanothione reductase. Both the compounds docked at the optimal position, showing stable binding energies, and chemical bond types. The binding energies of dodecane and tetradecane were -4.5 and -4.7 kcal/mol, respectively. These findings suggest that the secondary metabolites identified from Ifloga spicata should be investigated further as natural lead compounds to treat leishmaniasis.