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 beta-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 alpha-bisabolol (3.32%). Furthermore, the EO showed antioxidant activity against DPPH radical (IC50 = 124.60 & PLUSMN; 2.3 mu g/mL) and beta-carotene bleaching (IC50 = 328.51 & PLUSMN; 2.0). The best docking score on NADPH oxidase corresponds to alpha-bisabolol (& UDelta;G = -10.62 kcal/mol), followed by 5-methyl-1,2,3,4-tetrathiane (& UDelta;G = -9.33 kcal/mol). Additionally, the volatile components could be linked to the observed antioxidant activity, leading to potential inhibitors of NADPH oxidase.

Automated summary

This study aimed to determine the chemical profile and antioxidant activity of the essential oil of Peruvian garlic, as well as conduct an in-silico study on NADPH oxidase activity. The major components of the essential oil were diallyl trisulfide and diallyl disulfide, which showed antioxidant activity. The in-silico study indicated potential inhibitors of NADPH oxidase activity.