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

The essential oil of 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: (ATCC 3440), (ATCC 4083), (ATCC 25922), and (ATCC-10231)....

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2020-08, Vol.25 (17), p.3852
Main Authors: Santana de Oliveira, Mozaniel, da Cruz, Jorddy Neves, Almeida da Costa, Wanessa, Silva, Sebastião Gomes, Brito, Mileide da Paz, de Menezes, Sílvio Augusto Fernandes, de Jesus Chaves Neto, Antônio Maia, de Aguiar Andrade, Eloisa Helena, de Carvalho Junior, Raul Nunes
Format: Article
Language:English
Subjects:
Active sites
Anti-Infective Agents - chemistry
Anti-Infective Agents - isolation & purification
Anti-Infective Agents - pharmacology
Antiinfectives and antibacterials
Antimicrobial activity
Antimicrobial agents
Bacteria
Bacteria - growth & development
Binding sites
Candida albicans - growth & development
Chemical composition
Chemical compounds
E coli
Energy
Escherichia coli
Essential oils
Fungi
Gas chromatography
Germacrene
Gram-positive bacteria
Kinases
Laurales - chemistry
Ligands
Mass spectrometry
Mass spectroscopy
Microorganisms
Molecular docking
Molecular Docking Simulation
Molecular dynamics
Oils & fats
Oils, Volatile - chemistry
Oils, Volatile - isolation & purification
Oils, Volatile - pharmacology
Proteins
Therapeutic targets
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Summary:The essential oil of 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: (ATCC 3440), (ATCC 4083), (ATCC 25922), and (ATCC-10231). The studies of doping and molecular dynamics were performed with the molecule that presented the highest concentration of drug-target proteins, 1IYL ( ), 1C14 ( ), 2WE5 ( ), and 4TQX ( ). The main compounds identified were: Curzerene (7.1%), γ-Elemene (7.04%), Germacrene D (7.61%), -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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules25173852