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, 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
