期刊文献+

基于虚拟筛选的酸性磷酸酶抑制剂及其抑制机理 被引量:1

Virtual Screening of Acid Phosphatase Inhibitors and Its Mechanism by Molecular Simulation
下载PDF
导出
摘要 磷酸酶是参与水产品鲜味物质肌苷酸(IMP)的降解途径中的关键酶,以海鲈鱼肝中酸性磷酸酶为研究对象,通过同源建模、分子对接等手段,从中药化合物中虚拟筛选出ACP抑制剂,并研究其抑制机理。结果表明:苯甲酸、槲皮素、十六烷二酸、二氢白藜芦醇具有很强的抑制磷酸酶活性作用。选取抑制效果最好的十六烷二酸结合荧光光谱分析,结果表明:氢键和范德华力是十六烷二酸与ACP结合的主要驱动力,同时导致ACP荧光强度降低,最大发射波长红移。十六烷二酸与ACP的活性中心结合,使ACP二维和三维结构发生变化,降低了ACP与IMP的接触,可延缓IMP降解。 Phosphatase is a key enzyme involved in the degradation of inosinic acid(IMP)in aquatic products.Acid phosphatase from sea bass(Lateolabrax japonicus)liver was used as the research object.Through homologous modeling,molecular docking and other means,ACP inhibitors were selected from traditional Chinese medicine compounds and their inhibition mechanism was studied.The results showed that benzoic acid,quercetin,hexadecanoic acid and dihydroresveratrol have strong inhibitory effect on phosphatase activity.The results showed that hydrogen bond and van der Waals force were the main driving forces for the combination of hexadecanoic acid and ACP,which results in the decrease of the fluorescence intensity,the red shift of the maximum emission wavelength of ACP.The combination of hexadecanoic acid with the active center of ACP changed the two-dimensional and three-dimensional structure of ACP,reduced the contact between ACP and inosinic acid(IMP),and delays the degradation of IMP.
作者 李颖畅 李园园 赵楠 杜凤霞 仪淑敏 励建荣 Li Yingchang;Li Yuanyuan;Zhao Nan;Du Fengxia;Yi Shumin;Li Jianrong(College of Food Science and Technology,Bohai University,National&Local Joint Engineering Research Center of Storage,Processing and Safety Control Technology for Fresh Agricultural and Aquatic Products,Jinzhou 121013,Liaoning;Collaborative Innovation Center of Seafood Deep Processing,Dalian Polytechnic University,Dalian 116034,Liaoning)
出处 《中国食品学报》 EI CAS CSCD 北大核心 2022年第9期36-46,共11页 Journal of Chinese Institute Of Food Science and Technology
基金 “十三五”国家重点研发计划项目(2018YFD0901004)。
关键词 同源建模 虚拟筛选 酸性磷酸酶 抑制剂 十六烷二酸 homology modeling virtual screening acid phosphatase inhibitor hexadecanoic acid
  • 引文网络
  • 相关文献

参考文献7

二级参考文献35

共引文献66

同被引文献10

引证文献1

二级引证文献1

;
使用帮助 返回顶部