β-sitosterol, A Potential Enzyme Inhibitor Molecule From Nepeta Species: <i>In vitro</i> and<i> In silico</i> Approaches
BEZMIALEM SCIENCE, cilt.14, sa.3, ss.220-232, 2026 (ESCI, TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 14 Sayı: 3
- Basım Tarihi: 2026
- Doi Numarası: 10.14235/bas.galenos.2025.26121
- Dergi Adı: BEZMIALEM SCIENCE
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.220-232
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
Objective: In the literature, beta-sitosterol (BS), one of the primary phytosterol components found in plant-based dietary sources, has been reported to exhibit antidiabetic, antimicrobial, enzyme-inhibiting, anti-inflammatory, antioxidant, trypanocidal, anticancer, and antinociceptive effects. Therefore, in our present study, we aimed to isolate BS from the genus Nepeta (N. trachonitica, N. aristata, N. italica, N. baytopii, and N. stenantha) using column chromatography (silica gel) and to elucidate BS using chromatographic methods (NMR and MS). Methods: Detailed studies (in vitro and in silico) were conducted on metabolic enzymes (carbonic anhydrase, tyrosinase, alpha-amylase, urease, alpha-glucosidase, and lipase) of BS, isolated as the main component from five different Nepeta species, and statistically compared with standard drugs. Results:Itwasobserved thatBS had effective inhibitoryeffects when compared with standard drugs in inhibiting urease (IC50, 21.60 +/- 0.01 mu M) and tyrosinase (IC50, 6.60 +/- 0.02 mu M). In kinetic studies, BS was found to have an effective inhibitory capacity on alpha-glucosidase with an inhibitory constant of 25.67 & micro;M. BS was found to have a high binding affinity with tyrosinase in molecular docking. In addition, the complex of tyrosinase and BS, which had not undergone molecular dynamics simulation in previous studies, reached stability at 4 nm in the RMSD graph, and the binding energy was recorded as-4.39 kcal/mol in the MM/PBSA analysis. Conclusion: The in silico results supported that Nepeta species and BS are effective on the dermatologicalenzyme (tyrosinase) and may be candidates for a new dermatological product.