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

Author(s): Neuziane Dias Conceição, Lucilene Rocha de Souza, Jaderson Vieira Ferreira, Maiara de Fátima Brito Brito, Abraão Alves Pinheiro, Karina Rufino da Silva, Carlton Anthony Taft, Carlos Henrique Tomich de Paula da Silva, Madson Ralide Fonseca Gomes, Lorane Izabel da Silva Hage-Melim*

Journal Name: Current Physical Chemistry

Volume 11 , Issue 1 , 2021

Become EABM
Become Reviewer
Call for Editor

Graphical Abstract:


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.

Keywords: Drimys angustifolia, Drimys brasiliensis, molecular modeling, natural insecticides, predictions in silico, D-limonene.

open access plus

Rights & PermissionsPrintExport Cite as

Article Details

Year: 2021
Published on: 24 January, 2020
Page: [4 - 17]
Pages: 14
DOI: 10.2174/1877946810666200124142439

Article Metrics

PDF: 21