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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.

ABSTRACT: 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%), ?-Elemene (7.04%), Germacrene D (7.61%), trans-?-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.

SUBMITTER: Santana de Oliveira M

PROVIDER: S-EPMC7503653 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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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.

Santana de Oliveira Mozaniel M da Cruz Jorddy Neves JN Almeida da Costa Wanessa W Silva Sebastião Gomes SG Brito Mileide da Paz MDP de Menezes Sílvio Augusto Fernandes SAF de Jesus Chaves Neto Antônio Maia AM de Aguiar Andrade Eloisa Helena EH de Carvalho Junior Raul Nunes RN

Molecules (Basel, Switzerland) 20200825 17

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 ...[more]

PMID: 32854178

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Dataset Information

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

Publications

Chemical Composition, Antimicrobial Properties of <i>Siparuna guianensis</i> Essential Oil and a Molecular Docking and Dynamics Molecular Study of its Major Chemical Constituent.

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