Exploration of cyclooxygenase-2 inhibitory peptides from walnut dreg proteins based on in silico and in vitro analysis

作     者：Zishan Hong Jing Xie Liang Tao Jing-Jing Dai Tingting Li Li Zhang Yuying Bai Xia Hu Jinlian Chen Jun Sheng Yang Tian Zishan Hong;Jing Xie;Liang Tao;Jing-Jing Dai;Tingting Li;Li Zhang;Yuying Bai;Xia Hu;Jinlian Chen;Jun Sheng;Yang Tian

作者机构：College of Food Science and TechnologyYunnan Agricultural UniversityKunming 650201China Yunnan Provincial Key Laboratory of Precision Nutrition and Personalized Food ManufacturingYunnan Agricultural UniversityKunming 650201China Engineering Research Center of Development and Utilization of Food and Drug Homologous ResourcesMinistry of EducationYunnan Agricultural UniversityKunming 650201China School of Tea and CoffeePu’er UniversityPu’er 665000China Yunnan Provincial Engineering Research Center for Edible and Medicinal Homologous Functional FoodYunnan Agricultural UniversityKunming 650201China Key Laboratory of Pu-er Tea ScienceMinistry of EducationYunnan Agricultural UniversityKunming 650201China 

出 版 物：《Food Science and Human Wellness》 (食品科学与人类健康（英文）)

年 卷 期：2024年第13卷第3期

页      面：1636-1644页

核心收录：

学科分类：0832[工学-食品科学与工程（可授工学、农学学位）] 1004[医学-公共卫生与预防医学(可授医学、理学学位)] 08[工学] 083201[工学-食品科学] 

基　　金：supported by the Major Project of Science and Technology Department of Yunnan Province (202002AA100005 and 202102AE090027-2) the Project of Yunnan Province Food and Drug Homologous Resources Functional Food Innovation Team (A3032023057) the YEFICRC project of Yunnan provincial key programs (2019ZG009) Yunnan Province Ten Thousand Plan Industrial Technology Talents project (YNWR-CYJS-2020-010) the Yunnan Provincial Department of Science and Technology Agricultural Joint Special Project (202101BD070001-120)。 

主　　题：Walnut dreg proteins Cyclooxygenase-2 inhibitory peptide Identification Virtual screening Molecular docking 

摘      要：Walnut dreg protein hydrolysates(WDPHs)exhibit a variety of biological activities,however,the cyclooxygenase-2(COX-2)inhibitory peptide of WDPHs remain unclear.The aim of this study was to rapidly screen for such peptides in WDPHs through a combination of in silico and in vitro analysis.In total,1262 peptide sequences were observed by nano liquid chromatography/tandem mass spectrometry(nano LC-MS/MS)and 4 novel COX-2 inhibitory peptides(AGFP,FPGA,LFPD,and VGFP)were identified.Enzyme kinetic data indicated that AGFP,FPGA,and LFPD displayed mixed-type COX-2 inhibition,whereas VGFP was a non-competitive inhibitor.This is mainly because the peptides form hydrogen bonds and hydrophobic interactions with residues in the COX-2 active site.These results demonstrate that computer analysis combined with in vitro evaluation allows for rapid screening of COX-2 inhibitory peptides in walnut protein dregs.