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Chemical Constituents and Bioactivities of Nepeta Taxa Essential Oils from Turkey: Principal Component Analysis, Molecular Docking Study, Molecular Dynamics, MM‐PBSA and Drug‐Likeness Estimation.

Chemical Constituents and Bioactivities of Nepeta Taxa Essential Oils from Turkey: Principal Component Analysis, Molecular Docking Study, Molecular Dynamics, MM‐PBSA and Drug‐Likeness Estimation.

Authors :
Yenigun, Semiha
Basar, Yunus
Gul, Fatih
Marah, Sarmad
Behcet, Lutfi
Demirtas, Ibrahim
Ozen, Tevfik
Source :
ChemistrySelect. 5/13/2024, Vol. 9 Issue 18, p1-14. 14p.
Publication Year :
2024

Abstract

Nepeta taxa are popular plants and sources of traditional Turkish medicine. Chemical constituents in the essential oils (EOs) hydrodistilled from above‐ground parts of Nepeta aristata (NA), N. baytopii (NB), N. italica (NI), N. nuda (NN), and N. stenantha (NS) were determined using GC‐MS. The pharmacological activities of EOs, such as biological activities, were evaluated in vitro. DNA protection activities of NS‐EO were found to be the most effective. The NA‐EO, NI‐EO, and NS‐EO were more potent urease inhibitors, while the NS‐EO exhibited potent AChE inhibitors. Their molecular docking, molecular dynamics and enzyme inhibition results were compatible with the major components. Furthermore, MolDock and binding affinity results were found to be high. Moreover, AChE‐tau‐cadinol, BChE‐tau‐cadinol and tyrosinase‐Caryophyllene oxide complexes showed stability when simulated for 100 ns, with high MM‐PBSA energy values. In addition, the main components′ pharmacokinetic properties were observed to be effective. The present study showed that EOs may be valuable natural products for future pharmacological research, food, and the cosmetic industry according to in vitro and in silico values. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
23656549
Volume :
9
Issue :
18
Database :
Academic Search Index
Journal :
ChemistrySelect
Publication Type :
Academic Journal
Accession number :
177193403
Full Text :
https://doi.org/10.1002/slct.202400583