In silico study of various compounds from essential oil of Cymbopogon winterianus against Pseudomonas aeruginosa targets

Érika Moura; Alex Monteiro; Mayara Maia; Natália Sousa; Gabriela Rodrigues; Eugene Muratov; Marcus Scotti; Luciana Scotti

doi:10.3390/mol2net-05-06760

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Prediction of antifungal activity, cytotoxicity risks and molecular docking against Malassezia furfur of constituents of citronella essential oil (Cymbopogon winterianus)

In silico study of various compounds from essential oil of Cymbopogon winterianus against Pseudomonas aeruginosa targets

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¹ Postgraduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, Health Science Center. Campus I, 50670-910, João Pessoa, PB, Brazil
² Laboratory for Molecular Modelling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, EUA
³ Teaching and Research Management - University Hospital, Federal University of Paraíba, João Pessoa, PB, Brazil

Published: 09 December 2019 by MDPI in MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed. congress CHEMBIOINFO-05: Chem-Bioinformatics Congress München, Germany-Chapell Hill, USA, 2019

https://doi.org/10.3390/mol2net-05-06760

Abstract:

Pseudomonas aeruginosa is a gram-negative bacterium that can be found in soil, aquatic environments or on the surface of animals, plants and humans. It is commonly isolated in immunocompromised patients in intensive care units and can cause urinary tract infections, pneumonia, folliculitis, otitis, keratitis, osteomyelitis and meningitis. The compounds present in oils of species of the genus Cymbopogon are known to present several activities, including antimicrobial activity. This work aims to perform a multi-target molecular modeling of essential oil components from citronella (Cymbopogon winterianus) against P. aeruginosa.

Keywords: Pseudomonas; in silico; multi-target; molecular docking

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