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

[ Vol. 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*   Pages 4 - 17 ( 14 )

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.

Affiliation:

Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa, Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa, Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa, Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa, Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa, Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa, Brazilian Center for Physics Research, Rio de Janeiro, Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirao Preto University of Sao Paulo, Ribeirao Preto, Sao Paulo, Laboratory of Clinical Analysis, Federal University of Amapa, Macapa, Amapa, Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapa, Macapa, Amapa

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