HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor

Plant-based antioxidants such as polyphenols have gained significance in primary health care needs, due to their potential and therapeutic use in modern medicine. Thus, the present study aimed to evaluate, for the first time, the effect of solvents on extraction yield, polyphenolics, phytoconstituen...

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Autores principales:	Kaïss Aouadi, Hafedh Hajlaoui, Soumaya Arraouadi, Siwar Ghannay, Mejdi Snoussi, Adel Kadri
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	<i>Echium humile</i> Desf. antioxidant potential human peroxiredoxin 5 receptor molecular docking ADMET Agriculture S
Acceso en línea:	https://doaj.org/article/234afc8b1e67419a9fade0c5b0067739
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spelling	oai:doaj.org-article:234afc8b1e67419a9fade0c5b00677392021-11-25T16:04:52ZHPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor10.3390/agronomy111121652073-4395https://doaj.org/article/234afc8b1e67419a9fade0c5b00677392021-10-01T00:00:00Zhttps://www.mdpi.com/2073-4395/11/11/2165https://doaj.org/toc/2073-4395Plant-based antioxidants such as polyphenols have gained significance in primary health care needs, due to their potential and therapeutic use in modern medicine. Thus, the present study aimed to evaluate, for the first time, the effect of solvents on extraction yield, polyphenolics, phytoconstituents and antioxidant properties of various extracts (aqueous, methanol, ethyl acetate, dichloromethane, hexane) of <i>Echium humile</i> Desf. (<i>E</i>. <i>humile</i> Desf.) through in vitro and in silico studies. Statistically, among the various solvents, both methanol (443.05 ± 0.50 mg GAE/g extract) and aqueous (440.59 ± 0.50 mg GAE/g extract) extracts displayed equipotent and highest total phenolics content (TPC), while dichloromethane extract had the maximum total flavonoid content (TFC) (151.69 ± 0.60 mg QE/g extract), total flavonol content (TFlC) (97.39 ± 0.19 mg QE/g extract) and total carotenoids content (TCC) (537.85 ± 5.06 mg <i>β</i>-CE/g). Meanwhile, the highest total condensed tannin content (TCTC) was recorded together with hexane (131.50 ± 0.1 mg GAE/g extract) and dichloromethane (125.74 ± 5.72 GAE/g extract) extracts. The results of antioxidant studies revealed that ethyl acetate extract exhibited a potent scavenging effect through 2,2-diphenyl-1-picrylhydrazyl radical (DPPH<sup>•</sup>) (IC<sub>50</sub> = 17.25 ± 1.76 µg/mL) and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS<sup>•+</sup>) (1433.30 ± 1.78 µg/mL), while dichloromethane extract displayed significant (<i>p</i> < 0.05) ferric ion reducing antioxidant power (FRAP) activity (375.00 ± 0.02 µg/mL) and total antioxidant capacity (TAC) (1999.00 ± 2.05 µg AAE/g). In addition, the quantification of the polyphenolics content of the most active <i>E. humile</i> Desf. extract, ethyl acetate has been assessed by HPLC/MS, leading to the identification of <i>p</i>-coumaric, <i>trans</i>-ferulic acids and cirsiliol as major constituents. Additionally, molecular docking analysis showed that among the selected phytocompounds, naringin (−7.0 kcal/mol) followed by 1,3-di-<i>O</i>-caffeoyquinic acid (−6.6 kcal/mol), rosmarinic acid (−6.6 kcal/mol), rutin (−6.5 kcal/mol) and apigenin-7-<i>O</i>-glucoside (−6.5 kcal/mol) showed the lowest binding potential. Furthermore, ADME and toxicity parameters justify that identified compounds from ethyl acetate extract are safer to replace the synthetic drugs with side effects. The obtained results can provide valuable information on the medical and therapeutic potential use of <i>E. humile</i> Desf. as a potent antioxidant agent to improve immunity.Kaïss AouadiHafedh HajlaouiSoumaya ArraouadiSiwar GhannayMejdi SnoussiAdel KadriMDPI AGarticle<i>Echium humile</i> Desf.antioxidant potentialhuman peroxiredoxin 5 receptormolecular dockingADMETAgricultureSENAgronomy, Vol 11, Iss 2165, p 2165 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	<i>Echium humile</i> Desf. antioxidant potential human peroxiredoxin 5 receptor molecular docking ADMET Agriculture S
spellingShingle	<i>Echium humile</i> Desf. antioxidant potential human peroxiredoxin 5 receptor molecular docking ADMET Agriculture S Kaïss Aouadi Hafedh Hajlaoui Soumaya Arraouadi Siwar Ghannay Mejdi Snoussi Adel Kadri HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor
description	Plant-based antioxidants such as polyphenols have gained significance in primary health care needs, due to their potential and therapeutic use in modern medicine. Thus, the present study aimed to evaluate, for the first time, the effect of solvents on extraction yield, polyphenolics, phytoconstituents and antioxidant properties of various extracts (aqueous, methanol, ethyl acetate, dichloromethane, hexane) of <i>Echium humile</i> Desf. (<i>E</i>. <i>humile</i> Desf.) through in vitro and in silico studies. Statistically, among the various solvents, both methanol (443.05 ± 0.50 mg GAE/g extract) and aqueous (440.59 ± 0.50 mg GAE/g extract) extracts displayed equipotent and highest total phenolics content (TPC), while dichloromethane extract had the maximum total flavonoid content (TFC) (151.69 ± 0.60 mg QE/g extract), total flavonol content (TFlC) (97.39 ± 0.19 mg QE/g extract) and total carotenoids content (TCC) (537.85 ± 5.06 mg <i>β</i>-CE/g). Meanwhile, the highest total condensed tannin content (TCTC) was recorded together with hexane (131.50 ± 0.1 mg GAE/g extract) and dichloromethane (125.74 ± 5.72 GAE/g extract) extracts. The results of antioxidant studies revealed that ethyl acetate extract exhibited a potent scavenging effect through 2,2-diphenyl-1-picrylhydrazyl radical (DPPH<sup>•</sup>) (IC<sub>50</sub> = 17.25 ± 1.76 µg/mL) and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS<sup>•+</sup>) (1433.30 ± 1.78 µg/mL), while dichloromethane extract displayed significant (<i>p</i> < 0.05) ferric ion reducing antioxidant power (FRAP) activity (375.00 ± 0.02 µg/mL) and total antioxidant capacity (TAC) (1999.00 ± 2.05 µg AAE/g). In addition, the quantification of the polyphenolics content of the most active <i>E. humile</i> Desf. extract, ethyl acetate has been assessed by HPLC/MS, leading to the identification of <i>p</i>-coumaric, <i>trans</i>-ferulic acids and cirsiliol as major constituents. Additionally, molecular docking analysis showed that among the selected phytocompounds, naringin (−7.0 kcal/mol) followed by 1,3-di-<i>O</i>-caffeoyquinic acid (−6.6 kcal/mol), rosmarinic acid (−6.6 kcal/mol), rutin (−6.5 kcal/mol) and apigenin-7-<i>O</i>-glucoside (−6.5 kcal/mol) showed the lowest binding potential. Furthermore, ADME and toxicity parameters justify that identified compounds from ethyl acetate extract are safer to replace the synthetic drugs with side effects. The obtained results can provide valuable information on the medical and therapeutic potential use of <i>E. humile</i> Desf. as a potent antioxidant agent to improve immunity.
format	article
author	Kaïss Aouadi Hafedh Hajlaoui Soumaya Arraouadi Siwar Ghannay Mejdi Snoussi Adel Kadri
author_facet	Kaïss Aouadi Hafedh Hajlaoui Soumaya Arraouadi Siwar Ghannay Mejdi Snoussi Adel Kadri
author_sort	Kaïss Aouadi
title	HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor
title_short	HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor
title_full	HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor
title_fullStr	HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor
title_full_unstemmed	HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor
title_sort	hplc/ms phytochemical profiling with antioxidant activities of <i>echium humile</i> desf. extracts: admet prediction and computational study targeting human peroxiredoxin 5 receptor
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/234afc8b1e67419a9fade0c5b0067739
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HPLC/MS Phytochemical Profiling with Antioxidant Activities of <i>Echium humile</i> Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor

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