Phytochemical characterization and toxicological evaluation of Myrciaria pilosa leaf essential oil using experimental and computational strategies

ETHNOPHARMACOLOGICAL RELEVANCE: Species of the genus Myrciaria are widely used in Brazilian traditional medicine, including Myrciaria pilosa Sobral & Couto, whose leaves are employed to treat diarrhea, colic, edema, and stomach pain. Despite its popular use, scientific information regarding the chemical composition and toxicity of its leaf essential oil remains limited, highlighting the need for a systematic evaluation of its safety and pharmacological potential. OBJECTIVE: This study aimed to characterize the chemical composition of Myrciaria pilosa leaf essential oil and evaluate its toxicity through in silico, in vitro, and in vivo approaches, including hematological, biochemical, and genotoxic endpoints. MATERIALS AND METHODS: The essential oil was obtained by hydrodistillation and analyzed by gas chromatography coupled with mass spectrometry. In silico predictions were performed to assess affinity with human protein targets. Toxicity was assessed by in vitro hemolytic assay, acute oral toxicity (2000 mg/kg) and genotoxicity (comet and micronucleus assay) in mice. RESULTS: Chemical analysis identifying 39 compounds confirmed the predominance of β-eudesmol, elemol, and 5-epi-7-epi-α-eudesmol. In silico predictions indicated potential interactions with relevant human proteins, suggesting pharmacological activity. The oil exhibited low hemolytic activity (<10%) at all tested concentrations. In vivo, no behavioral changes, alterations in food intake, body weight, or hematological and biochemical parameters indicative of systemic toxicity were detected. A reduction in HDL, LDL, and total cholesterol levels suggested a hypolipidemic effect. Genotoxicity assays revealed no DNA damage or mutagenic activity. CONCLUSIONS: Myrciaria pilosa essential oil demonstrated a favorable safety profile at the tested dose, with no evidence of acute or genotoxic effects. These findings broaden the scientific knowledge regarding the species, support the importance of toxicological assessments of natural products, and highlight its potential for future therapeutic applications. Further studies are recommended to investigate safety under prolonged use.