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Journals / Gazi University Journal of Science / 2026 / Volume: 39 Issue: 2

Bioguided isolation of 8-epideoxyloganic acid from Nepeta italica: In vitro and in silico assessments

Yaşar İpek(ÇANKIRI KARATEKİN ÜNİVERSİTESİ)0000-0002-1041-267X
Semiha Yenigün(ONDOKUZ MAYIS ÜNİVERSİTESİ)0000-0002-1979-5427
Yunus Başar(IĞDIR ÜNİVERSİTESİ)0000-0002-7785-3242
İbrahim Demirtas(ONDOKUZ MAYIS ÜNİVERSİTESİ)0000-0001-8946-647X
Tevfik Ozen(ONDOKUZ MAYIS ÜNİVERSİTESİ)0000-0003-0133-5630
Lütfi Behçet(BİNGÖL ÜNİVERSİTESİ)0000-0001-8334-7816
Pages
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Publication Date
2026-06-01
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, 8‑epideoxyloganic acid (8‑ELA) was isolated from the methanol fraction of Nepeta italica subsp. italic a using a bioactivity‑guided approach.
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Key Findings & Data:The active NIMFr3 fraction was purified, and the structure of 8‑ELA was elucidated by NMR and MS analyses.
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Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Nepeta italica · 8-epideoxyloganic acid · In vitro bioactivity

Abstract

In this study, 8‑epideoxyloganic acid (8‑ELA) was isolated from the methanol fraction of Nepeta italica subsp. italic a 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 IC 50 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 (ΔG bind = −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.

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Cite This Article

İpek, Y., Yenigün, S., Başar, Y., Demirtas, İ., Ozen, T., Behçet, L. (2026). Bioguided isolation of 8-epideoxyloganic acid from Nepeta italica: In vitro and in silico assessments. Gazi University Journal of Science, Volume: 39 Issue: 2. https://doi.org/10.35378/gujs.1727978

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