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Natural soluble epoxide hydrolase inhibitors from Alisma orientale and their potential mechanism with soluble epoxide hydrolase
- Source :
- International journal of biological macromolecules. 183
- Publication Year :
- 2021
-
Abstract
- Inhibition of soluble epoxide hydrolase (sEH) is considered to be an effective treatment for inflammation-related diseases, and small molecules origin from natural products show promising activity against sEH. Two undescribed protostanes, 3β-hydroxy-25-anhydro-alisol F (1) and 3β-hydroxy-alisol G (2) were isolated from Alisma orientale and identified as new sEH inhibitors with IC50 values of 10.06 and 30.45 μM, respectively. Potential lead compound 1 was determined as an uncompetitive inhibitor against sEH, which had a Ki value of 5.13 μM. In-depth molecular docking and molecular dynamics simulations revealed that amino acid residue Ser374 plays an important role in the inhibition of 1, which also provides an idea for the development of sEH inhibitors based on protostane-type triterpenoids.
- Subjects :
- Epoxide hydrolase 2
Models, Molecular
Stereochemistry
Protein Conformation
ved/biology.organism_classification_rank.species
02 engineering and technology
Molecular Dynamics Simulation
Biochemistry
03 medical and health sciences
chemistry.chemical_compound
Inhibitory Concentration 50
Structural Biology
Ic50 values
Effective treatment
Pharmacokinetics
Alisma orientale
Enzyme Inhibitors
Molecular Biology
Potential mechanism
030304 developmental biology
Epoxide Hydrolases
0303 health sciences
Molecular Structure
ved/biology
Plant Extracts
General Medicine
021001 nanoscience & nanotechnology
Small molecule
Triterpenes
Molecular Docking Simulation
chemistry
cardiovascular system
Alisma
0210 nano-technology
Uncompetitive inhibitor
Lead compound
Subjects
Details
- ISSN :
- 18790003
- Volume :
- 183
- Database :
- OpenAIRE
- Journal :
- International journal of biological macromolecules
- Accession number :
- edsair.doi.dedup.....d1d9d31dad6dd5ade11e6309ca69bb4e