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Chemical Composition, Antimicrobial Properties of Siparuna guianensis Essential Oil and a Molecular Docking and Dynamics Molecular Study of its Major Chemical Constituent

2020; Multidisciplinary Digital Publishing Institute; Volume: 25; Issue: 17 Linguagem: Inglês

10.3390/molecules25173852

1433-1373

Mozaniel Santana de Oliveira, Jorddy Neves Cruz, Wanessa Almeida da Costa, Sebastião Gomes Silva, Mileide da Paz Brito, Sílvio Augusto Fernandes de Menezes, Antônio Maia de Jesus Chaves Neto, Eloísa Helena de Aguiar Andrade, Raul Nunes de Carvalho,

Ethnobotanical and Medicinal Plants Studies

The essential oil of Siparuna guianensis was obtained by hydrodistillation. The identification of the chemical compounds was performed by gas chromatography coupled with mass spectrometry (GC/MS). Antimicrobial activity was investigated for four microorganisms: Streptococcus mutans (ATCC 3440), Enterococcus faecalis (ATCC 4083), Escherichia coli (ATCC 25922), and Candida albicans (ATCC-10231). The studies of doping and molecular dynamics were performed with the molecule that presented the highest concentration of drug–target proteins, 1IYL (C. albicans), 1C14 (E. coli), 2WE5 (E. faecalis), and 4TQX (S. mutans). The main compounds identified were: Curzerene (7.1%), γ-Elemene (7.04%), Germacrene D (7.61%), trans-β-Elemenone (11.78%), and Atractylone (18.65%). Gram positive bacteria and fungi were the most susceptible to the effects of the essential oil. The results obtained in the simulation showed that the major compound atractylone interacts with the catalytic sites of the target proteins, forming energetically favourable systems and remaining stable during the period of molecular dynamics.