| Summary: | Three flavonoids derived from the leaves of <i>Capsicum chinense</i> Jacq. were identified as chrysoeriol (<b>1</b>), luteolin-7-<i>O</i>-glucopyranoside (<b>2</b>), and isorhamnetin-7-<i>O</i>-glucopyranoside (<b>3</b>). They had IC<sub>50</sub> values of 11.6±2.9, 14.4±1.5, and 42.7±3.5 µg/mL against soluble epoxide hydrolase (sEH), respectively. The three inhibitors (<b>1</b>−<b>3</b>) were found to non-competitively bind into the allosteric site of the enzyme with <i>K</i><sub>i</sub> values of 10.5 ± 3.2, 11.9 ± 2.8 and 38.0 ± 4.1 µg/mL, respectively. The potential inhibitors <b>1</b> and <b>2</b> were located at the left edge ofa U-tube shape that contained the enzyme active site. Additionally, we observed changes in several factors involved in the binding of these complexes under 300 K and 1 bar. Finally, it was confirmed that each inhibitor, <b>1</b> and <b>2</b>, could be complexed with sEH by the “induced fit” and “lock-and-key” models.
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