期刊
PLANTS-BASEL
卷 12, 期 20, 页码 -出版社
MDPI
DOI: 10.3390/plants12203656
关键词
cis-khellactone; soluble epoxide hydrolase; competitive inhibitor; molecular simulation; anti-inflammation
This study evaluated the efficacy of cis-khellactone, a compound isolated from Peucedanum japonicum, as an anti-inflammatory agent. The compound was found to be a competitive inhibitor of sEH and could inhibit pro-inflammatory cytokines. Molecular docking and dynamics simulations revealed the binding pose of cis-khellactone within the active site of sEH, suggesting its dependency on the Trp336-Gln384 loop. These findings highlight the potential of cis-khellactone as a natural therapeutic candidate for inflammation treatment.
The pursuit of anti-inflammatory agents has led to intensive research on the inhibition of soluble epoxide hydrolase (sEH) and cytokine production using medicinal plants. In this study, we evaluated the efficacy of cis-khellactone, a compound isolated for the first time from the roots of Peucedanum japonicum. The compound was found to be a competitive inhibitor of sEH, exhibiting an IC50 value of 3.1 +/- 2.5 mu M and k(i) value of 3.5 mu M. Molecular docking and dynamics simulations illustrated the binding pose of (-)cis-khellactone within the active site of sEH. The results suggest that binding of the inhibitor to the enzyme is largely dependent on the Trp336-Gln384 loop within the active site. Further, cis-khellactone was found to inhibit pro-inflammatory cytokines, including NO, iNOS, IL-1 beta, and IL-4. These findings affirm that cis-khellactone could serve as a natural therapeutic candidate for the treatment of inflammation.
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