Molecular docking analysis of Salvia sclarea flower extracts evaluated for protein target affinity based on different extraction methods
Yükleniyor...
Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
John Wiley and Sons Inc
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
This study evaluates the antioxidant activity and total phenolic, flavonoid, flavonol, and tannin contents of extracts obtained from the flower parts of Salvia sclarea using different extraction methods, such as maceration and rotavapor (RE). The results indicate that the maceration method yields extracts with higher antioxidant activity compared to the rotavapor method (DPPH IC50: 260.70 ± 65.41 mg/mL vs. 345.48 ± 27.91 mg/mL). Additionally, the maceration method produces higher values in terms of total phenolic (26.4 ± 7.78 mg GAE/g extract), flavonoid (10.44 ± 0.21 mg QE/g extract), flavonol (9.20 ± 0.84 mg QE/g extract), and tannin contents (8.36 ± 0.39 mg GAE/g extract), whereas the RE method shows lower values (phenolics: 19.8 ± 3.31 mg GAE/g extract, flavonoids: 10.35 ± 0.35 mg QE/g extract, flavanol's: 5.45 ± 0.01 mg QE/g extract, and tannins: 7.72 ± 0.10 mg GAE/g extract). The gas chromatography–mass spectrometry (GC–MS) analysis of the extracts identified various bioactive compounds. Molecular docking studies revealed that Terpinen-4-ol obtained through maceration exhibits a strong binding affinity to a specific protein target, indicating potential biological activity. The predicted pharmacokinetic (ADME (absorption, distribution, metabolism, and excretion)) parameters for Terpinen-4-ol suggest favorable absorption and central nervous system (CNS) penetration, while Squalene obtained through maceration shows different pharmacokinetic properties. S. sclarea highlights significant antioxidant potential and provides insight into the bioactive compounds obtained through different extraction methods. To further investigate the potential biological interactions arising from these differences, molecular docking studies were conducted.
Açıklama
Anahtar Kelimeler
Antioxidant Activity, GC–MS Analysis, Maceration, Molecular Docking, Salvia Sclarea
Kaynak
Food Science and Nutrition
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
