ArticleJournal of computer-aided molecular design2025
Computational and experimental studies to discover a promising lead compound, chemically related to natural acetylene acetogenins from Porcelia macrocarpa, against amastigotes of Leishmania (L.) infantum.
Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Previous studies of the natural acetylenic acetogenin (2S,3R,4R)-3-hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide (1), isolated from the plant Porcelia macrocarpa, indicated its in vitro activity against the clinically relevant form of Leishmania (L.) infantum, the intracellular amastigotes and no mammalian cytotoxicity. A second chemically related acetogenin, (2S,3R,4R)-3-hydroxy-4-methyl-2-(eicos-11'-ynyl) butanolide (2), exhibited a lack of antileishmanial activity at the highest tested concentration of 150 µM. These results suggest that the terminal double bond plays a crucial role in the antileishmanial activity of these compounds. Using a computational protocol to predict the metabolism of 1, the 19'-oxirane-derivative (3) was proposed, prepared, and experimentally tested against Leishmania (L.) infantum amastigotes. Compound 3 presented twofold more potency than 1, with an EC
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