s Molecular Modeling of Substances Isolated from the Essential Oil of the Species Drimys angustifolia and Drimys brasiliensis

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.