Chemical constituents, in vitro antioxidant activity and in silico study on nadph oxidase of allium sativum l. (garlic) essential oil

Oscar Herrera-Calderon, Luz Josefina Chacaltana-Ramos, Irma Carmen Huayanca-Gutiérrez, Majed A. Algarni, Mohammed Alqarni, Gaber El Saber Batiha

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

Allium sativum L., also known as garlic, is a perennial plant widely used as a spice and also considered a medicinal herb since antiquity. The aim of this study was to determine by gas chromatography–mass spectrometry (GC–MS) the chemical profile fingerprint of the essential oil (EO) of one accession of Peruvian A. sativum (garlic), to evaluate its antioxidant activity and an in-silico study on NADPH oxidase activity of the volatile phytoconstituents. The antioxidant activity was tested using DPPH and β-carotene assays. An in-silico study was carried out on NADPH oxidase (PDB ID: 2CDU), as was ADMET prediction. The results indicated that diallyl trisulfide (44.21%) is the major component of the EO, followed by diallyl disulfide (22.08%), allyl methyl trisulfide (9.72%), 2-vinyl-4H-1,3-dithiine (4.78%), and α-bisabolol (3.32%). Furthermore, the EO showed antioxidant activity against DPPH radical (IC50 = 124.60 ± 2.3 µg/mL) and β-carotene bleaching (IC50 = 328.51 ± 2.0). The best docking score on NADPH oxidase corresponds to α-bisabolol (∆G = −10.62 kcal/mol), followed by 5-methyl-1,2,3,4-tetrathiane (∆G = −9.33 kcal/mol). Additionally, the volatile components could be linked to the observed antioxidant activity, leading to potential inhibitors of NADPH oxidase.

Idioma originalInglés
Número de artículo1844
PublicaciónAntioxidants
Volumen10
N.º11
DOI
EstadoPublicada - nov 2021

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© 2021 by the authors. Licensee MDPI, Basel, Switzerland.

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