Avaliação computacional das atividades biológicas do óleo essencial de citronela (Cymbopogon nardus)

Abstract

Citronella (Cymbopogon nardus) is a plant originated in India, currently used in calming and digestive teas, it is consisted of monoterpenic and sesquiterpenic substances. This study aimed to determine the phytochemical essential oil of Cymbopogon nardus profile and evaluate its antineoplastic activity potential. The phytochemical composition was obtained through Gas Chromatography–mass Spectrometry (GC-MS), its spikes were compared to reference spectrum (NIST e WILEY). Oil major compounds, Geraniol and Citronelal, were analyzed by computing platforms to obtain the Canonical SMILES (PubChem), bioavailability (Molinspiration) and possible activities in the organism and genes/proteins interactions (Way2Drug in the PassOnline and DIGEP-Pred modules). The in silico result obtained in Geraniol and Citronelal as antineoplastic potential, because it showed a downregulation in genes that were overexpressed in cancer cells. More studies are needed to corroborate the results. However, in silico analysis showed that Citronella oil has antineoplastic activity, it could be used as a promising anticancer therapy.