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标题：In Vitro and In Silico Insights into sEH Inhibitors with Amide-Scaffold from the Leaves of Capsicum chinense Jacq.
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作者：Jang Hoon Kim ; Yeong Deuk Jo ; Hyo-Young Kim 等
期刊名称：Computational and Structural Biotechnology Journal
印刷版ISSN：2001-0370
出版年度：2018
卷号：16
页码：404-411
DOI：10.1016/j.csbj.2018.10.017
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出版社：Computational and Structural Biotechnology Journal
摘要：Two compounds termed 1 and 2 were isolated from the leaves of Capsicum chinense using column chromatography. Their structures were identified as amide scaffolds by analyzing spectroscopic signals. Compounds 1 and 2 have been confirmed to be competitive soluble epoxide hydrolase (sEH) inhibitors that suppress the catalytic reaction of sEH in a dose-dependent manner in vitro. Molecular docking was used for analyzing two binding clusters of ligand and receptor. The results confirmed that the key amino acids interacting with the ligand were Asp335, Tyr383, and Gln384. On the basis of molecular dynamics, inhibitors 1 and 2 were noted to interact at a distance of 3.5 Å from Asp335, Tyr383, Leu408 and Tyr466, and Asp335, Tyr383, and Tyr466, respectively. These results highlight the potential of N-trans-coumaroyltyramine ( 1 ) and N-trans-feruloyltyramine ( 2 ) as sEH inhibitors.
关键词：Capsicum chinense Jacq. cv. Habanero ; Solanaceace ; Amide-based inhibitors ; Molecular docking ; Molecular dynamics