Abstract
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.
Highlights
Essential oils (EOs) are natural products obtained from aromatic plants and can be extracted from leaves, roots, stems, flowers, and seeds, among others [1]
The analysis identified diallyl trisulfide
We concluded that the essential oil of A. sativum cultivated in Peru at 2335 m.a.s.l. has a low percentage yield, and analysis with gas chromatography–mass spectrometry (GC–MS) revealed the presence of diallyl trisulfide, with 44.23%, as the main volatile component of the EO, followed by 14 compounds of sulfur structures, with 55.02%, and two oxygenated terpenes, namely, α-bisabolol and one unknown constituent with the formula C22 H42 O4, which represent 3.75%
Summary
Essential oils (EOs) are natural products obtained from aromatic plants and can be extracted from leaves, roots, stems, flowers, and seeds, among others [1]. EOs are widely used in the food, cosmetic, alternative therapy (such as aromatherapy) and pharmaceuticals industries [2]. In terms of volatile chemical composition, EOs are mainly constituted by monoterpenes, sesquiterpenes, phenols, and alcohols. Allyl structures and phenylpropanoids constitute the phytochemical profile of some EOs [3]. EOs have been linked to antioxidant activity [4] as free radical scavengers and metal chelators [5], as well as to other biological activities such as anti-inflammatory, analgesic [6], sedative [7], antibacterial [8], antiviral [9], neuroprotective [10], and antifungal properties [11]. The generation of free radicals leads to oxidative stress in cells, which can trigger aging and degenerative diseases.
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