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Metabolomic profiling of three Araucaria species, and their possible potential role against COVID-19.

ABSTRACT: The COVID-19 pandemic in Egypt is a part of the worldwide global crisis of coronavirus 2 (SARS-CoV-2). The contagious life-threatening condition causes acute respiratory syndrome. The present study aimed to assess the compounds identified by LC-MS of the methanolic leaves extracts from three conifers trees cultivated in Egypt (Araucaria bidwillii, Araucaria. cunninghamii and Araucaria heterophylla) via docking technique as potential inhibitor of COVID-19 virus on multiple targets; viral main protease (M^pro, 6LU7), non-structural protein-16 which is a methyl transferase (nsp16, 6W4H) and RNA dependent RNA polymerase (nsp12, 7BV2). Among the three targets, nsp16 was the best target recognized by the tested compounds as can be deduced from docking studies. Moreover, the methanolic extract of A. cunninghamii showed the highest radical-scavenging activity using (DPPH test) with 53.7 µg/mL comparable to ascorbic acid with IC₅₀ = 46 µg/mL The anti-inflammatory potential carried using enzyme linked immunoassay showed the highest activity for A. cunninghamii and A. bidwillii followed by A. heterophylla with IC₅₀ = 23.20 ± 1.17 µg/mL, 82.83 ± 3.21 µg/mL and 221.13 ± 6.7 µg/mL, respectively (Celecoxib was used as a standard drug with IC₅₀ = 141.92 ± 4.52 µg/mL). Moreover, a molecular docking study was carried for the LC-MS annotated metabolites to validate their anti-inflammatory inhibitory effect using Celecoxib as a reference compound and showed a high docking score (-7.7 kcal/mol) for Octadecyl (E) P-coumarate and (-7.3 kcal/mol) for secoisolariciresinol rhamnoside.Communicated by Ramaswamy H. Sarma.

SUBMITTER: El-Hawary SS

PROVIDER: S-EPMC7899166 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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Metabolomic profiling of three Araucaria species, and their possible potential role against COVID-19.

El-Hawary Seham S SS Rabeh Mohamed A MA Raey Mohamed A El MAE El-Kadder Essam M Abd EMA Sobeh Mansor M Abdelmohsen Usama Ramadan UR Albohy Amgad A Andrianov Alexander M AM Bosko Ivan P IP Al-Sanea Mohammad M MM El-Kolobby Dalia G DG

Journal of biomolecular structure & dynamics 20210218 14

The COVID-19 pandemic in Egypt is a part of the worldwide global crisis of coronavirus 2 (SARS-CoV-2). The contagious life-threatening condition causes acute respiratory syndrome. The present study aimed to assess the compounds identified by LC-MS of the methanolic leaves extracts from three conifers trees cultivated in Egypt (Araucaria bidwillii, Araucaria. cunninghamii and Araucaria heterophylla) via docking technique as potential inhibitor of COVID-19 virus on multiple targets; ...[more]

PMID: 33596787

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Project description:The genus Vachellia, previously known as Acacia, belongs to the family Fabaceae, subfamily Leguminosae, which are flowering plants, commonly known as thorn trees. They are traditionally used medicinally in various countries including South Africa for the treatment of ailments such as fever, sore throat, Tuberculosis, convulsions and as sedatives. The aim of this study was to determine biochemical variations in five Vachellia species and correlate their metabolite profiles to antioxidant activity using a chemometric approach. The antioxidant activity of five Vachellia aqueous-methanolic extracts were analyzed using three methods: 2,2-di-phenyl-1-picrylhydrazyl (DPPH) radical scavenging assay, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS+) analysis and the ferric reducing antioxidant power (FRAP) assay by means of serial dilution and bioautography with the thin-layer chromatography (TLC) method. Amongst the Vachellia extracts tested, V. karroo, V. kosiensis and V. xanthophloea demonstrated the highest DPPH, ABTS+ and FRAP inhibitory activity. The antioxidant activities of DPPH were higher than those obtained by ABTS+, although these values varied among the Vachellia species. Proton nuclear magnetic resonance (1H NMR), coupled with multivariate statistical modeling tools such as principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA), were performed to profile metabolites responsible for the observed activity. The OPLS-DA categorized the five Vachellia species, separating them into two groups, with V. karroo, V. kosiensis and V. xanthophloea demonstrating significantly higher radical scavenging activity than V. tortilis and V. sieberiana, which clustered together to form another group with lower radical scavenging activity. Annotation of metabolites was carried out using the ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-qTOF-MS), and it tentatively identified 23 metabolites of significance, including epigallocatechin (m/z = 305.0659), methyl gallate (m/z = 183.0294) and quercetin (m/z = 301.0358), amongst others. These results elucidated the metabolites that separated the Vachellia species from each other and demonstrated their possible free radical scavenging activities.

Dataset Information

Metabolomic profiling of three Araucaria species, and their possible potential role against COVID-19.

Publications

Metabolomic profiling of three <i>Araucaria</i> species, and their possible potential role against COVID-19.

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