Appraisal of chemical composition and biological activities of thyme essential oil: an insight to in-silico molecular docking studies Article Swipe
Sara Sara
,
Farooq Anwar
,
Rahman Qadir
,
Muhammad Fayyaz ur Rehman
,
Mahrye
,
Kahkashan Perveen
,
Najat A. Bukhari
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1080/0972060x.2024.2402856
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1080/0972060x.2024.2402856
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.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1080/0972060x.2024.2402856
- OA Status
- green
- References
- 53
- Related Works
- 10
- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4403239512Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1080/0972060x.2024.2402856Digital Object Identifier
- Title
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Appraisal of chemical composition and biological activities of thyme essential oil: an insight to in-silico molecular docking studiesWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
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2024-09-02Full publication date if available
- Authors
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Sara Sara, Farooq Anwar, Rahman Qadir, Muhammad Fayyaz ur Rehman, Mahrye, Kahkashan Perveen, Najat A. BukhariList of authors in order
- Landing page
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https://doi.org/10.1080/0972060x.2024.2402856Publisher landing page
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
- OA URL
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https://figshare.com/articles/journal_contribution/Appraisal_of_chemical_composition_and_biological_activities_of_thyme_essential_oil_an_insight_to_i_in-silico_i_molecular_docking_studies/27185051Direct OA link when available
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Essential oil, In silico, Docking (animal), Computational biology, Biology, Chemistry, Botany, Medicine, Biochemistry, Gene, NursingTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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