Bioguided Isolation of 8-epideoxyloganic acid from Nepeta Italica: In vitro and In silico Assessments
Gazi University Journal of Science, cilt.39, sa.2, ss.688-707, 2026 (ESCI, Scopus, TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 39 Sayı: 2
- Basım Tarihi: 2026
- Doi Numarası: 10.35378/gujs.1727978
- Dergi Adı: Gazi University Journal of Science
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, TR DİZİN (ULAKBİM), Academic Search Ultimate (EBSCO), Biomedical Reference Collection: Corporate Edition (EBSCO), Engineering Source (EBSCO)
- Sayfa Sayıları: ss.688-707
- Anahtar Kelimeler: 8-epideoxyloganic acid, In silico studies, In vitro bioactivity, Nepeta italica
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
In this study, 8-epideoxyloganic acid (8-ELA) was isolated from the methanol fraction of Nepeta italica subsp. italica using a bioactivity-guided approach. The active NIMFr3 fraction was purified, and the structure of 8-ELA was elucidated by NMR and MS analyses. The compound exhibited significant inhibitory activity against butyrylcholinesterase (BChE) and α-glucosidase, with IC50 values of 7.768 ± 0.000 and 3.985 ± 0.066 µg/mL, respectively. Enzyme kinetics revealed a non-competitive inhibition profile for most enzymes, except lipase. Molecular docking and 100 ns molecular dynamics simulations confirmed stable binding orientations, supported by MM-PBSA free energy calculations (ΔGbind = −1.94 kcal/mol). Density functional theory (DFT) analysis indicated a HOMO–LUMO energy gap of 5.660 eV, while PASS prediction suggested potential anti-inflammatory, antifungal, and metabolic activities. Overall, this work provides complementary in vitro and in silico insights into 8-ELA, supporting its potential as a candidate molecule for future pharmacological research.