Journal
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
Volume 112, Issue -, Pages 961-967Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.ijbiomac.2018.02.061
Keywords
Anthocyanin derivative; sEH inhibitor; Mixed type; Molecular docldng; Molecular dynamics
Funding
- Nuclear R & D Program by Ministry of Science, ICT and Future Planning (MSIP)
- KAERI, Republic of Korea
- Cooperative Research Program for Agriculture Science & Technology Development Rural Development Administration, Republic of Korea [PJ01252402]
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Anthocyanin derivatives are well-known secondary constituents contained in fruits. The inhibitory activity of anthocyanin derivatives toward soluble epoxide hydrolase (sEH) was tested for potential applications in the treatment of cardiovascular diseases. Anthocyanin derivatives 1-5 showed dose-dependent inhibitory activity toward sEH, with IC50 values ranging from 4.3 +/- 0.2 to 25.3 +/- 2.6 mu M. Lineweaver-Burk plots showed that all anthocyanin derivatives preferentially interacted with allosteric sites instead of active sites as noncompetitive (1-3) and mixed (4 and 5) inhibitors. Furthermore, the cavity located next to the active site may interact with anthocyanin derivatives (1-5) by molecular docking. Among the tested derivatives, (4) bonded with key amino acids at two loops around the binding site for 10 ns. Finally, anthocyanin derivatives (1-5) are potential inhibitors of sEH, and anthocyanin-rich fruits may be useful for the targeted treatment of cardiovascular diseases via sEH inhibition. (C) 2018 Published by Elsevier B.V.
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