Phytochemical profiling, molecular docking and ADMET prediction of essential oil of Ocimum basilicum
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Dosyalar
Tarih
2025-02-20
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Essential 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.
Açıklama
Anahtar Kelimeler
ADME/T, DNA gyrase, Essential oils, MolDock, Ocimum basilicum
Kaynak
International Journal of Secondary Metabolite
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
12
Sayı
1
Künye
Başar, 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.
