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

Abstract

Objectives: 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 and QSAR descriptors, MEP construction, molecular docking study was performed to analyze the interaction of substances with acetylcholinesterase of Drosophila melanogaster and prediction of skin permeation and toxicological properties of the substances. Results: The chemical reactivity and molecular stability investigation proposed that the substance which presented stability values similar to the standard substance D-limonene was the substance Terpinen-4-ol. The MEPs of the investigated substances were evenly distributed along the hydrogens and oxygens. In molecular docking studies here performed, the substance Myristicin showed interesting and promising results. Regarding to skin permeability, all substances showed low absorbed by the skin, in potential. For toxicological properties, the substance Bicyclogermacrene showed non-carcinogenicity and mutagenicity activity. Conclusion: Thus, it was possible to determine that the substance Bicyclogermacrene presented suitable results for future use as a repellent candidate..