Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies
The current study aims to ascertain the chemical composition and biological activities of thyme leaves essential oil (TEO), with an emphasis on its in silico molecular docking studies targeting the antibacterial properties of its constituents. TEO was extracted from dried leaves using a standardized...
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| Format: | Article |
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Har Krishan Bhalla and Sons
2024
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| Online Access: | http://psasir.upm.edu.my/id/eprint/119422/ |
| _version_ | 1848867961094275072 |
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| author | Sara Anwar, Farooq Qadir, Rahman Rehman, Muhammad Fayyaz ur Mahrye Perveen, Kahkashan Bukhari, Najat A. |
| author_facet | Sara Anwar, Farooq Qadir, Rahman Rehman, Muhammad Fayyaz ur Mahrye Perveen, Kahkashan Bukhari, Najat A. |
| author_sort | Sara |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | The current study aims to ascertain the chemical composition and biological activities of thyme leaves essential oil (TEO), with an emphasis on its in silico molecular docking studies targeting the antibacterial properties of its constituents. TEO was extracted from dried leaves using a standardized procedure, with a yield of 0.75%. The chemical constituents of TEO were identified using Gas Chromatography-Mass Spectrometry (GC-MS). The primary compounds detected included carvacrol, o-acetyl thymol, α-pinene, and spathulenol. Subsequently, the antioxidant activity of the isolated oil was measured, and the results showed that the total phenolic contents (TPC) was 4.69 ± 0.17 GAE mg/100 g, the total flavonoid contents (TFC) was 1.45 ± 0.04 CE mg/100 g, the ferric reducing antioxidant potential (FRAP) ranged from 0.07-0.81, and the DPPH radical scavenging activity was 42.88-86.94%. TEO exhibited notable antibacterial activity against certain strains of Staphylococcus aureus and Escherichia coli. The molecular docking studies were then conducted to further investigate the interaction of TEO’s potent metabolites with key bacterial enzymes, identifying spathulenol and caryophyllene as the best-interacting ligands. Hemolytic activity tests of TEO indicated negligible cytotoxic effects. These findings support that TEO holds great potential for the development of functional food and nutra-pharmaceuticals. |
| first_indexed | 2025-11-15T14:44:48Z |
| format | Article |
| id | upm-119422 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T14:44:48Z |
| publishDate | 2024 |
| publisher | Har Krishan Bhalla and Sons |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-1194222025-08-21T07:24:44Z http://psasir.upm.edu.my/id/eprint/119422/ Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies Sara Anwar, Farooq Qadir, Rahman Rehman, Muhammad Fayyaz ur Mahrye Perveen, Kahkashan Bukhari, Najat A. The current study aims to ascertain the chemical composition and biological activities of thyme leaves essential oil (TEO), with an emphasis on its in silico molecular docking studies targeting the antibacterial properties of its constituents. TEO was extracted from dried leaves using a standardized procedure, with a yield of 0.75%. The chemical constituents of TEO were identified using Gas Chromatography-Mass Spectrometry (GC-MS). The primary compounds detected included carvacrol, o-acetyl thymol, α-pinene, and spathulenol. Subsequently, the antioxidant activity of the isolated oil was measured, and the results showed that the total phenolic contents (TPC) was 4.69 ± 0.17 GAE mg/100 g, the total flavonoid contents (TFC) was 1.45 ± 0.04 CE mg/100 g, the ferric reducing antioxidant potential (FRAP) ranged from 0.07-0.81, and the DPPH radical scavenging activity was 42.88-86.94%. TEO exhibited notable antibacterial activity against certain strains of Staphylococcus aureus and Escherichia coli. The molecular docking studies were then conducted to further investigate the interaction of TEO’s potent metabolites with key bacterial enzymes, identifying spathulenol and caryophyllene as the best-interacting ligands. Hemolytic activity tests of TEO indicated negligible cytotoxic effects. These findings support that TEO holds great potential for the development of functional food and nutra-pharmaceuticals. Har Krishan Bhalla and Sons 2024 Article PeerReviewed Sara and Anwar, Farooq and Qadir, Rahman and Rehman, Muhammad Fayyaz ur and Mahrye and Perveen, Kahkashan and Bukhari, Najat A. (2024) Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies. Journal of Essential Oil-Bearing Plants, 27 (5). pp. 1269-1281. ISSN 0972-060X; eISSN: 0972-060X https://www.tandfonline.com/doi/full/10.1080/0972060X.2024.2402856 10.1080/0972060X.2024.2402856 |
| spellingShingle | Sara Anwar, Farooq Qadir, Rahman Rehman, Muhammad Fayyaz ur Mahrye Perveen, Kahkashan Bukhari, Najat A. Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies |
| title | Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies |
| title_full | Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies |
| title_fullStr | Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies |
| title_full_unstemmed | Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies |
| title_short | Appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies |
| title_sort | appraisal of chemical composition and biological activities of thyme essential oil: an insight to insilico molecular docking studies |
| url | http://psasir.upm.edu.my/id/eprint/119422/ http://psasir.upm.edu.my/id/eprint/119422/ http://psasir.upm.edu.my/id/eprint/119422/ |