Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds
The volatile composition of <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) essential oil isolated by steam distillation (yielding 0.013% <i>v</i>/<i>w</i>) from flowers (forestry wastes) was investigated by gas chromatography–mass spectrometry. Thirty-one compo...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-03-01
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| Series: | Foods |
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| Online Access: | https://www.mdpi.com/2304-8158/13/7/1007 |
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| author | Călin Jianu Marius Mioc Alexandra Mioc Codruța Șoica Alexandra Teodora Lukinich-Gruia Gabriel Bujancă Matilda Rădulescu |
| author_facet | Călin Jianu Marius Mioc Alexandra Mioc Codruța Șoica Alexandra Teodora Lukinich-Gruia Gabriel Bujancă Matilda Rădulescu |
| author_sort | Călin Jianu |
| collection | DOAJ |
| description | The volatile composition of <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) essential oil isolated by steam distillation (yielding 0.013% <i>v</i>/<i>w</i>) from flowers (forestry wastes) was investigated by gas chromatography–mass spectrometry. Thirty-one components were identified, with 3-acetoxy-7, 8-epoxylanostan-11-ol (38.16%), β-monoolein (14.4%), lycopene, 1,2-dihydro-1-hydroxy- (10.21%), and 9,12-octadecadienoic acid, 2-phenyl-1,3-dioxan-5-yl ester (9.21%) as main compounds. In addition, molecular docking was employed to identify potential protein targets for the 31 quantified essential oil components. Inhibition of these targets is typically associated with antibacterial or antioxidant properties. Molecular docking revealed that six of these components, namely, 13-heptadecyn-1-ol, ascabiol, geranylgeraniol, anethole, and quinol dimethyl ether, outperformed the native ligand (hypoxanthine) of xanthine oxidase in terms of theoretical binding affinity, therefore implying a significant in silico inhibitory potential against xanthine oxidase. These findings suggest that the essential oil extracted from <i>Paulownia Shan tong</i> flowers could be valuable for developing protein-targeted antioxidant compounds with applications in the food, pharmaceutical, and cosmetic industries. |
| first_indexed | 2024-04-24T10:45:36Z |
| format | Article |
| id | doaj.art-85ddba30d5314f87bfb7f2aefd19a57b |
| institution | Directory Open Access Journal |
| issn | 2304-8158 |
| language | English |
| last_indexed | 2024-04-24T10:45:36Z |
| publishDate | 2024-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Foods |
| spelling | doaj.art-85ddba30d5314f87bfb7f2aefd19a57b2024-04-12T13:18:26ZengMDPI AGFoods2304-81582024-03-01137100710.3390/foods13071007Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its CompoundsCălin Jianu0Marius Mioc1Alexandra Mioc2Codruța Șoica3Alexandra Teodora Lukinich-Gruia4Gabriel Bujancă5Matilda Rădulescu6Faculty of Food Engineering, University of Life Sciences “King Michael I” from Timisoara, Calea Aradului 119, RO-300645 Timișoara, RomaniaFaculty of Pharmacy, “Victor Babes” University of Medicine and Pharmacy, 2nd Eftimie Murgu Square, RO-300041 Timisoara, RomaniaFaculty of Pharmacy, “Victor Babes” University of Medicine and Pharmacy, 2nd Eftimie Murgu Square, RO-300041 Timisoara, RomaniaFaculty of Pharmacy, “Victor Babes” University of Medicine and Pharmacy, 2nd Eftimie Murgu Square, RO-300041 Timisoara, RomaniaOncoGen Centre, County Hospital “Pius Branzeu”, Blvd. Liviu Rebreanu 156, RO-300736 Timisoara, RomaniaFaculty of Food Engineering, University of Life Sciences “King Michael I” from Timisoara, Calea Aradului 119, RO-300645 Timișoara, RomaniaFaculty of Medicine, “Victor Babes” University of Medicine and Pharmacy, 2nd Eftimie Murgu Square, RO-300041 Timișoara, RomaniaThe volatile composition of <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) essential oil isolated by steam distillation (yielding 0.013% <i>v</i>/<i>w</i>) from flowers (forestry wastes) was investigated by gas chromatography–mass spectrometry. Thirty-one components were identified, with 3-acetoxy-7, 8-epoxylanostan-11-ol (38.16%), β-monoolein (14.4%), lycopene, 1,2-dihydro-1-hydroxy- (10.21%), and 9,12-octadecadienoic acid, 2-phenyl-1,3-dioxan-5-yl ester (9.21%) as main compounds. In addition, molecular docking was employed to identify potential protein targets for the 31 quantified essential oil components. Inhibition of these targets is typically associated with antibacterial or antioxidant properties. Molecular docking revealed that six of these components, namely, 13-heptadecyn-1-ol, ascabiol, geranylgeraniol, anethole, and quinol dimethyl ether, outperformed the native ligand (hypoxanthine) of xanthine oxidase in terms of theoretical binding affinity, therefore implying a significant in silico inhibitory potential against xanthine oxidase. These findings suggest that the essential oil extracted from <i>Paulownia Shan tong</i> flowers could be valuable for developing protein-targeted antioxidant compounds with applications in the food, pharmaceutical, and cosmetic industries.https://www.mdpi.com/2304-8158/13/7/1007<i>Paulownia Shan tong</i> (Fortunei × Tomentosa)essential oilschemical compositionantioxidant activitymolecular docking |
| spellingShingle | Călin Jianu Marius Mioc Alexandra Mioc Codruța Șoica Alexandra Teodora Lukinich-Gruia Gabriel Bujancă Matilda Rădulescu Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds Foods <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) essential oils chemical composition antioxidant activity molecular docking |
| title | Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds |
| title_full | Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds |
| title_fullStr | Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds |
| title_full_unstemmed | Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds |
| title_short | Insights into the <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds |
| title_sort | insights into the i paulownia shan tong i fortunei tomentosa essential oil and in silico analysis of potential biological targets of its compounds |
| topic | <i>Paulownia Shan tong</i> (Fortunei × Tomentosa) essential oils chemical composition antioxidant activity molecular docking |
| url | https://www.mdpi.com/2304-8158/13/7/1007 |
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