Background: Carry out an in silico study of chemical substances isolated from
the species: Drimys angustifolia and Drimys brasiliensis.
Methods: A theoretical study of global reactivity, QSAR descriptors, MEP construction
and molecular docking was performed to analyze the interaction of substances with acetylcholinesterase
of Drosophila melanogaster and the prediction of skin permeation and toxicological
properties of the substances.
Results: Chemical reactivity and molecular stability investigation suggest that the substance
which presents stability values similar to the standard substance D-limonene, was
Terpinen-4-ol. The MEPs of the investigated substances were evenly distributed along the
hydrogens and oxygens. The molecular docking studies suggest interesting and promising
results for the substance Myristicin. Regarding skin permeability, the results suggests low
skin absorption for all substances. Regarding toxicological properties, bicyclogermacrene
indicated non-carcinogenic and mutagenic activity.
Conclusion: Our results suggest that the substance, bicyclogermacrene, is a potential candidate
for usage as a repellent.