Análise computacional dos efeitos biológicos do óleo essencial de Foeniculum vulgare

Abstract

Foeniculum vulgare is a perennial herb popularly known as fennel or “erva-doce”, which has applicability in culinary, food and cosmetics industries, as well as in traditional medicine for therapeutic purposes. This work aimed to determine the phytochemistry characterization of the Foeniculum vulgare essential oil and to prospect the biological activities, for humans, of their respective majority compounds through in silico platforms. The identification and characterization of the constituents present in the essential oil were realized using the method of Gas Chromatography Coupled with Mass Spectrometry (GC/MS). From the phytochemical determination, the majority compound Trans-Anethole was submitted to computational analysis which provided information referents to molecular characteristics, pharmacological properties and prediction of the mechanism of action. Results of the in silico analysis revealed that Trans-Anethole presents biocompatibility, good oral bioavailability, potential anti-inflammatory activity and anticancer effect. The possible mechanism related to anti-inflammatory and anticancer effects could be elucidated through the Way2Drug platform’s DIGEP Pred module, which pointed out the Trans-Anethole with potential to reduce the expression of TNF and CXCL2, TNFRSF10B and CASP8 genes, which are related to immunoregulation and cellular apoptosis.