Integrated Anatomical, Chemical, Biological and Computational Studies Approach of <i>Myrcia sylvatica</i> (G. Mey) <scp>DC</scp> . A Multifaceted Insight Into a Promising Amazonian Species

ABSTRACT Myrcia sylvatica (G. Mey) DC, a native aromatic species from the Brazilian Amazon, was comprehensively studied for its anatomical, histochemical, chemical and biological characteristics, including an in silico evaluation. Leaves were subjected to anatomical and histochemical analysis, revealing secretory structures associated with the accumulation of lipids, terpenes, alkaloids and phenolic compounds. Essential oils were extracted by hydrodistillation (HD) and steam distillation (SD) and chemically characterised via GC–MS, revealing sesquiterpenes such as α‐zingiberene, germacrene D and spathulenol as major constituents. The SD‐extracted oil presented higher antioxidant activity (ABTS IC 50 = 6.80 mg/mL; DPPH IC 50 = 12.80 mg/mL) and greater toxicity against Artemia salina (LC 50 = 4.17 μg/mL) than the HD essential oil. Correlation analysis indicated distinct biosynthetic clusters of compounds. Molecular docking and ADME analysis highlighted spathulenol and globulol as promising bioactive molecules with potential acetylcholinesterase inhibitory activity and favourable pharmacokinetic profiles. These results provide unprecedented insights into the bioactive potential and chemical ecology of M. sylvatica , supporting its application in natural product development.