Identification of trans-2-cis-8-Matricaria-ester from the Essential Oil of Erigeron multiradiatus and Evaluation of Its Antileishmanial Potential by in Vitro and in Silico Approaches

[Image: see text] The essential oil (EO) composition of the aerial parts of Erigeron multiradiatus (Lindl.ex DC.) Benth growing wild in the central Himalayan region of Uttarakhand, India, was analyzed by capillary gas chromatography with a flame ionization detector and gas chromatography–mass spectrometry. A sum of 12 constituents was identified, representing 97.81% of the oil composition. The oil was composed mainly of oxygenated monoterpenes (88.95%), sesquiterpene hydrocarbons (5.61%), oxygenated sesquiterpenes (3.05%), and monoterpene hydrocarbons (0.20%). Major constituents identified were trans-2-cis-8-matricaria-ester (77.79%), cis-lachnophyllum ester (11.04%), zingiberene (4.43%), and spathulenol (1.59%). Further, the leishmanicidal effect of EO and the purified compound trans-2-cis-8-matricaria-ester has been investigated against Leishmania donovani promastigotes and intracellular amastigotes. EO and trans-2-cis-8-matricaria-ester were safer for the hamster peritoneal macrophage and lethal to promastigotes and intracellular amastigotes at different concentrations. Further, using an in silico approach, these four compounds were tested against 10 major proteins of L. donovani associated with its virulence. Out of them, only trans-2-cis-8-matricaria-ester was found to be effective against the four target proteins, namely, l-asparaginase-1-like protein, metacaspase 2, metacaspase 1, and DNA topoisomerase II of L. donovani. The results indicate that EO contains trans-2-cis-8-matricaria-ester as a major component and showed antileishmanial activity which may facilitate discovery of new lead molecules for developing herbal medicines against visceral leishmaniasis.