Inhibition of soluble epoxide hydrolase by phytochemical constituents of the root bark of Ulmus davidiana var. japonica |
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Authors: | Jang Hoon Kim Ji Su Park Yun Ji Lee Sena Choi Young Ho Kim Seo Young Yang |
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Institution: | aDepartment of Herbal Crop Research, National Institute of Horticultural & Herbal Science, RDA, Jeonju, Korea;bCollege of Pharmacy, Chungnam National University, Daejeon, Republic of Korea;cDepartment of Pharmaceutical Engineering, Sangji University, Wonju-si, Republic of Korea |
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Abstract: | A novel compound 1 and nine known compounds (2–10) were isolated by open column chromatography analysis of the root bark of Ulmus davidiana. Pure compounds (1–10) were tested in vitro to determine the inhibitory activity of the catalytic reaction of soluble epoxide hydrolase (sEH). Compounds 1, 2, 4, 6–8, and 10 had IC50 values ranging from 11.4 ± 2.3 to 36.9 ± 2.6 μM. We used molecular docking to simulate inhibitor binding of each compound and estimated the binding pose of the catalytic site of sEH. From this analysis, the compound 2 was revealed to be a potential inhibitor of sEH in vitro and in silico. Additionally, molecular dynamics (MD) study was performed to find detailed interaction signals of inhibitor 2 with enzyme. Finally, compound 2 is promising candidates for the development of a new sEH inhibitor from natural plants. |
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Keywords: | Soluble epoxide hydrolase Ulmus davidiana Ulmaceae inhibitor molecular simulation |
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