Phytochemical profiling, molecular docking and ADMET prediction of essential oil of Ocimum basilicum

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dc.contributor.authorBaşar, Yunus
dc.contributor.authorGök, Mesut
dc.contributor.authorErenler, Ramazan
dc.contributor.authorDemirtaş, İbrahim
dc.date.accessioned2025-03-17T07:07:01Z
dc.date.available2025-03-17T07:07:01Z
dc.date.issued2025-02-20
dc.departmentEnstitüler, Sosyal Bilimler Enstitüsü, Bölgesel Kalkınma İktisat Ana Bilim Dalı
dc.description.abstractEssential oils are widely used in pharmacology, cosmetics, and food industries, and they also have biological activities such as antioxidant, anti-inflammatory, anti-rheumatic, and antimicrobial. Ocimum basilicum (basil) plant has a rich content of essential oils. Hence, the stem, leaf, and flower parts of the O. basilicum were analyzed freshly on the RSH/GC-MS device to determine the essential oil content. As a result of the analysis, α-elemene, linalool, and eucalyptol were detected as the main components. It was observed that the highest linalool content was in the flower part at 47.85%, and the eucalyptol content was in the leaf part at 44.00%. Additionally, it was determined that the α-elemene content was highest in the flower part with 12.49%. According to the analysis results, high amounts of linalool, eucalyptol, and α-elemene were detected. The inhibitory properties of these compounds against the DNA gyrase enzyme were investigated by molecular docking. MolDock score (-78.72, -47.50, -88.86) and binding energy (2.9, 4.6, 4.0 kcal/mol) of linalool, eucalyptol, and α-elemene compounds were determined respectively. According to the ADME/T properties of the molecules examined; The α-elemene did not show any toxic effects. As a result, the eucalyptol compound may be used as an inhibitor against the DNA gyrase enzyme. In addition, it can contribute to the economy by obtaining essential oils from the non-consumable flowers and stem parts of the basil plant and increasing its usability in industries such as cleaning, cosmetics, etc.
dc.identifier10.21448/ijsm.1441857
dc.identifier.citationBaşar, Y., Gök, M., Erenler, R., & Demirtas, İ. (2025). Phytochemical profiling, molecular docking and ADMET prediction of essential oil of Ocimum basilicum. International Journal of Secondary Metabolite, 12(1), 146-157.
dc.identifier.doi10.21448/ijsm.1441857
dc.identifier.issue1
dc.identifier.other2-s2.0-85218732849
dc.identifier.scopus2-s2.0-85218732849
dc.identifier.scopusqualityQ4
dc.identifier.urihttps://doi.org/10.21448/ijsm.1441857
dc.identifier.urihttps://hdl.handle.net/20.500.12604/8562
dc.identifier.volume12
dc.indekslendigikaynakScopus
dc.institutionauthorGök, Mesut
dc.relation.ispartofInternational Journal of Secondary Metabolite
dc.relation.ispartofseriesInternational Journal of Secondary Metabolite
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectADME/T
dc.subjectDNA gyrase
dc.subjectEssential oils
dc.subjectMolDock
dc.subjectOcimum basilicum
dc.titlePhytochemical profiling, molecular docking and ADMET prediction of essential oil of Ocimum basilicum
dc.typeJournal
oaire.citation.issue1
oaire.citation.volume12

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