Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil

<i>Allium sativum</i> 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 (...

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Autores principales:	Oscar Herrera-Calderon, Luz Josefina Chacaltana-Ramos, Irma Carmen Huayanca-Gutiérrez, Majed A. Algarni, Mohammed Alqarni, Gaber El-Saber Batiha
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	allyl compounds molecular dynamic antioxidant enzyme oxidative stress phytochemical study Therapeutics. Pharmacology RM1-950
Acceso en línea:	https://doaj.org/article/3747fba10e344029ab9800c57618a635
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spelling	oai:doaj.org-article:3747fba10e344029ab9800c57618a6352021-11-25T16:29:45ZChemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil10.3390/antiox101118442076-3921https://doaj.org/article/3747fba10e344029ab9800c57618a6352021-11-01T00:00:00Zhttps://www.mdpi.com/2076-3921/10/11/1844https://doaj.org/toc/2076-3921<i>Allium sativum</i> 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 <i>A. sativum</i> (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-4<i>H</i>-1,3-dithiine (4.78%), and α-bisabolol (3.32%). Furthermore, the EO showed antioxidant activity against DPPH radical (IC<sub>50</sub> = 124.60 ± 2.3 µg/mL) and β-carotene bleaching (IC<sub>50</sub> = 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.Oscar Herrera-CalderonLuz Josefina Chacaltana-RamosIrma Carmen Huayanca-GutiérrezMajed A. AlgarniMohammed AlqarniGaber El-Saber BatihaMDPI AGarticleallyl compoundsmolecular dynamicantioxidant enzymeoxidative stressphytochemical studyTherapeutics. PharmacologyRM1-950ENAntioxidants, Vol 10, Iss 1844, p 1844 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	allyl compounds molecular dynamic antioxidant enzyme oxidative stress phytochemical study Therapeutics. Pharmacology RM1-950
spellingShingle	allyl compounds molecular dynamic antioxidant enzyme oxidative stress phytochemical study Therapeutics. Pharmacology RM1-950 Oscar Herrera-Calderon Luz Josefina Chacaltana-Ramos Irma Carmen Huayanca-Gutiérrez Majed A. Algarni Mohammed Alqarni Gaber El-Saber Batiha Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil
description	<i>Allium sativum</i> 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 <i>A. sativum</i> (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-4<i>H</i>-1,3-dithiine (4.78%), and α-bisabolol (3.32%). Furthermore, the EO showed antioxidant activity against DPPH radical (IC<sub>50</sub> = 124.60 ± 2.3 µg/mL) and β-carotene bleaching (IC<sub>50</sub> = 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.
format	article
author	Oscar Herrera-Calderon Luz Josefina Chacaltana-Ramos Irma Carmen Huayanca-Gutiérrez Majed A. Algarni Mohammed Alqarni Gaber El-Saber Batiha
author_facet	Oscar Herrera-Calderon Luz Josefina Chacaltana-Ramos Irma Carmen Huayanca-Gutiérrez Majed A. Algarni Mohammed Alqarni Gaber El-Saber Batiha
author_sort	Oscar Herrera-Calderon
title	Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil
title_short	Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil
title_full	Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil
title_fullStr	Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil
title_full_unstemmed	Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil
title_sort	chemical constituents, in vitro antioxidant activity and in silico study on nadph oxidase of <i>allium sativum</i> l. (garlic) essential oil
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/3747fba10e344029ab9800c57618a635
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Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of <i>Allium sativum</i> L. (Garlic) Essential Oil

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