Inhibitory effects of phenylpropanoids and lignans isolated from the bark of Cinnamomum cassia L. on soluble epoxide hydrolase: Spectroscopic, kinetic, molecular docking, and molecular dynamics studies

被引：6

作者：

Phong, Nguyen Viet ^{[1
]}

Van Cong, Pham ^{[2
,3
]}

Min, Byung Sun ^{[4
]}

Yang, Seo Young ^{[5
,6
]}

Kim, Jeong Ah ^{[1
]}

机构：

[1] Kyungpook Natl Univ, Coll Pharm, Vessel Organ Interact Res Ctr, VOICE MRC, Daegu 41566, South Korea

[2] Kyungpook Natl Univ, Coll Pharm, Daegu 41566, South Korea

[3] Vietnam Acad Sci & Technol VAST, Ctr Res & Technol Transfer, 18 Hoang Quoc Viet, Hanoi 10000, Vietnam

[4] Daegu Catholic Univ, Coll Pharm, Drug Res & Dev Ctr, Gyeongbuk 38430, South Korea

[5] Kyungpook Natl Univ, Teachers Coll, Dept Biol Educ, Daegu 41566, South Korea

[6] Kyungpook Natl Univ, Inst Phylogen & Evolut, Daegu 41566, South Korea

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2024年 / 1301卷

基金：

新加坡国家研究基金会;

关键词：

Cinnamomum cassia L; Lignans; Soluble epoxide hydrolase; Molecular docking; Molecular dynamics; NITRIC-OXIDE; PHARMACOLOGY; TWIGS; SEEDS;

D O I：

10.1016/j.molstruc.2023.137376

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Cinnamomum cassia L., commonly known as cinnamon, is a widely used aromatic spice and medicinal plant with a rich history of culinary and therapeutic applications. In this study, a new phenylpropanoid, named di(1,3dioxane)cassin A (4), and 13 known compounds (1-3, 5-14), were isolated from the bark of C. cassia. Their structures were successfully elucidated using modern spectroscopic techniques, such as nuclear magnetic resonance, high-resolution mass spectrometry, and circular dichroism spectroscopy. In addition, isolated compounds were evaluated for their inhibitory effects on soluble epoxide hydrolase (sEH). Compound 4 exhibited sEH inhibition with an IC50 value of 28.80 mu M. Enzyme kinetics experiment indicated that compound 4 acted as a competitive sEH inhibitor. In silico methods, including molecular docking and molecular dynamics simulations, were employed to determine and understand the binding mechanism and dynamics behavior of this active compound with sEH.

引用

页数：9