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Int J Biol Macromol. 2018 Jun;112:961-967. doi: 10.1016/j.ijbiomac.2018.02.061. Epub 2018 Feb 12.

In vitro and in silico investigation of anthocyanin derivatives as soluble epoxide hydrolase inhibitors.

Author information

1
Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, Jeoungeup, Jeollabuk-do 56212, Republic of Korea.
2
Department of Horticultural and Crop Environment, National Institute of Horticultural and Herbal Science, RDA, Wanju 55365, Republic of Korea.
3
College of Pharmacy, Chungnam National University, Daejeon 34134, Republic of Korea.
4
Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, Jeoungeup, Jeollabuk-do 56212, Republic of Korea. Electronic address: sykang@kaeri.re.kr.
5
College of Pharmacy, Chungnam National University, Daejeon 34134, Republic of Korea. Electronic address: yhk@cnu.ac.kr.

Abstract

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±2.6μM. 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 10ns. 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.

KEYWORDS:

Anthocyanin derivative; Mixed type; Molecular docking; Molecular dynamics; sEH inhibitor

PMID:
29447963
DOI:
10.1016/j.ijbiomac.2018.02.061
[Indexed for MEDLINE]

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