Profiling Key Aroma Compounds of Senecio glaucus L. and their Antimicrobial and Antioxidant Activities: Multiplex of GC‐MS, NMR and In Silico Studies

Author:

Elghonemy Mai M.1,Essa Ahmed F.1,Osman Abeer F.1,Khalaf Doaa D.2,El‐Nasser G. El Gendy Abd3,Abd‐ElGawad Ahmed M.4,Umeyama Akemi5,Elshamy Abdelsamed I.1ORCID

Affiliation:

1. Department of Natural Compounds Chemistry National Research Centre, Dokki Giza 12622 Egypt

2. Department of Microbiology and Immunology National Research Centre, Dokki Giza 12622 Egypt

3. Medicinal and Aromatic Plants Research Department National Research Centre, Dokki Giza 12622 Egypt

4. Plant Production Department College of Food & Agriculture Sciences King Saud University P.O. Box 2460 Riyadh 11451 Saudi Arabia

5. Faculty of Pharmaceutical Sciences Tokushima Bunri University Yamashiro-cho Tokushima 770-8514 Japan

Abstract

AbstractThe essential oils of Senecio plants have been used to treat a wide range of ailments. The current study aimed to extract the essential oil of Senecio glaucus obtained from Egypt's Nile delta and determine its chemical profile using GC‐MS and NMR analysis. Then, the antimicrobial activity of the oil has been investigated against different fungal and bacterial strains. In addition, its activity as radical scavenger has been evaluated using DPPH, ABTS, and metal chelating techniques. The results revealed the identification of 50 compounds representing 98.80 % of the oil total mass. Sesquiterpenes, including dehydrofukinone (27.15 %) and 4,5‐di‐epi‐aristolochene (10.27 %), as well as monoterpenes, including p‐cymene (4.77 %), represented the most predominant constituents. The dehydrofukinone has been isolated and structurally confirmed using 1D and 2D NMR techniques. The oil has showed remarkable antifungal activity against Candida glabrata and C. albicans where the minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC) values were 3.13 μg/mL and 1.50 μg/mL and 12.50 μg/mL and 6.30 μg/mL, respectively that could be attributed to the sesquiterpene ketones present in the aerial tissues of the plant. Also, this oil inhibited the growth of the tested bacteria with MIC ranging from 12.50–100.00 μg/mL. In comparison to ascorbic acid and Trolox, the EO had remarkable scavenging activity of DPPH, ABTS and metal chelating with IC50 values of 313.17±13.4, 493.83±20.1, and 409.13±16.7 μg/mL. The docking studies of the identified compounds of the oil to different microbial targets, including Gyrase B and α‐sterol demethylase, showed that the phytol possessed the best binding affinities toward the active sites of both enzymes with ΔG=−7.42 and −7.78 kcal/mol, respectively. In addition, the phytol revealed the highest binding affinity to tyrosine kinase Hck with ΔG=−7.44 kcal/mol.

Publisher

Wiley

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