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

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

Volume: 11 Issue: 1

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 and Lorane Izabel da Silva Hage-Melim*

Affiliation:

• Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa,Brazil

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

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.

Cite this article as:

Conceição Dias Neuziane , de Souza Rocha Lucilene , Ferreira Vieira Jaderson , de Fátima Brito Brito Maiara , Pinheiro Alves Abraão , da Silva Rufino Karina , Taft Anthony Carlton , de Paula da Silva Tomich Carlos Henrique , Fonseca Gomes Ralide Madson and da Silva Hage-Melim Izabel Lorane*, Molecular Modeling of Substances Isolated from the Essential Oil of the Species Drimys angustifolia and Drimys brasiliensis, Current Physical Chemistry 2021; 11 (1) . https://dx.doi.org/10.2174/1877946810666200124142439