Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase ofL. (Garlic) Essential Oil.
Antioxidants (Basel). 2021 Nov 20 ;10(11). Epub 2021 Nov 20. PMID: 34829715
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(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 andβ-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-4-1,3-dithiine (4.78%), andα-bisabolol (3.32%). Furthermore, the EO showed antioxidant activity against DPPH radical (IC= 124.60± 2.3 µg/mL) and β-carotene bleaching (IC= 328.51± 2.0). The best docking score on NADPH oxidase corresponds to α-bisabolol (ΔG = -10.62 kcal/mol), followed by 5-methyl-1,2,3,4-tetrathiane (ΔG = -9.33 kcal/mol). Additionally, the volatile components could be linked to the observed antioxidant activity, leading to potential inhibitors of NADPHoxidase.