Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of Allium sativum L. (Garlic) Essential Oil.
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 (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 NADPH oxidase.
['Herrera-Calderon|Oscar|O|0000-0001-7264-0961', 'Chacaltana-Ramos|Luz Josefina|LJ|0000-0003-0533-7924', 'Huayanca-Gutiérrez|Irma Carmen|IC|0000-0003-1364-748X', 'Algarni|Majed A|MA|0000-0002-4192-1653', 'Alqarni|Mohammed|M|0000-0002-9028-2288', 'Batiha|Gaber El-Saber|GE|0000-0002-7817-425X']
allyl compounds antioxidant enzyme molecular dynamic oxidative stress phytochemical study