石榴酸对关键促炎蛋白的分子对接与计算化学研究  

The Molecular Docking and Computational Chemistry Study of Punicic Acid on Key Inflammatory Proteins

作　　者：蔡燕雪 陈箱宇 肖珊 王波 王际辉 Cai Yanxue;Chen Xiangyu;Xiao Shan;Wang Bo;Wang Jihui(Key Laboratory of Healthy Food Development and Nutrition Regulation of China National Light Industry,School of Life and Health Technology,Dongguan University of Technology,Dongguan 523808,China)

机构地区：[1]东莞理工学院中国轻工业健康食品开发与营养调控重点实验室/生命健康技术学院,广东东莞523808

出　　处：《广东化工》2022年第22期100-102,共3页Guangdong Chemical Industry

基　　金：广东省自然科学基金项目(2019A1515010630);国家自然科学基金青年基金项目(31901682)。

摘　　要：石榴酸是一种典型的多不饱和共轭脂肪酸,对肠道炎症具有明显的改善作用,但作用机理尚不明确。本研究使用分子对接技术和计算化学方法研究了石榴酸与常见的6种关键促炎蛋白因子的相互作用关系,研究结果发现石榴酸与6中关键促炎蛋白都存在不同程度的交互关系,其中COX-2蛋白具有最低的结合能(-7.7 kcal/mol)并表现出强烈的疏水相互作用,具有COX-2蛋白的潜在抑制能力。研究结果表明石榴酸可能通过抑制COX-2蛋白从而缓解肠道炎症的机理,为石榴酸进一步作为功能性食品或药膳原料提供理论依据。Punicic acid is a typical polyunsaturated conjugated fatty acid,which can significantly improve intestinal inflammation,but its mechanism is still unclear.In this study,molecular docking techniques and computational chemistry methods were used to study the interaction between punicic acid and six common key proinflammatory protein factors.The results showed that there are different interactions between punicic acid and six common key proinflammatory protein factors,and the COX-2 protein had the lowest binding energy(-7.7 kcal/mol)and showed strong hydrophobic interaction,and had the ability to inhibit COX-2 protein.The results indicate that punicic acid may alleviate intestinal inflammation by inhibiting COX-2 protein,which provides a theoretical basis for punicic acid to be further used as functional food or raw material of medicated diet.

关 键 词：石榴酸 促炎蛋白因子 COX-2蛋白 分子对接 计算化学 

分 类 号：TQ[化学工程]