Molecular toxicological prediction of the ethanolic extract of the species Siparuna guianensis

The species Siparuna guianensis has anti-inflammatory, analgesic and anti-infectious potential, but there is a lack of safety and toxicity parameters for the medicinal use of the plant. The aim of this study was to identify the phytochemical compounds and carry out the molecular toxicological prediction of the ethanolic extract of the species Siparuna guianensis. The ethanolic extract of the leaves of S. guianensis was obtained and GC-MS gas chromatography was carried out to identify the secondary metabolites, for subsequent quantification of the in silico toxicological properties in terms of carcinogenicity in rodents, Ames mutagenicity, eye irritation, skin irritation and sensitization. The molecules 2-undecanone, decanoic acid, ethyl ester of decanoic acid and 2-tetradecanone were the most satisfactory, with no risk of carcinogenicity in female mice, mutagenicity, skin sensitization or eye irritation, which suggests that the plant could be a promising and safe source for the development of future drugs with low toxicological potential.