生物信息学和分子对接分析HuNoVs非结构蛋白NS3  

Bioinformatics and Molecular Docking Analysis on the Nonstructural Protein NS3 of HuNoVs

作　　者：王道[1] 肖亚梅[2] 刘丹[1] WANG Dao;XIAO Ya-mei;LIU Dan(The Second Xiangya Hospital,Central South University,Changsha 410011;College of Life Sciences,Hunan Normal University,Changsha 410081)

机构地区：[1]中南大学湘雅二医院,湖南长沙410011 [2]湖南师范大学生命科学学院,湖南长沙410081

出　　处：《微生物学杂志》2025年第1期85-95,共11页Journal of Microbiology

基　　金：中南大学湘雅二医院护理科研基金项目(2023-HLKY-36);湖南省财政厅卫生科技计划项目(202030229)。

摘　　要：为了深入探究人类诺如病毒(Human noroviruses,HuNoVs)的NS3非结构蛋白的结构特征和小分子药物,运用多种生物信息学方法ProtParam、ProtScale、SignalP 5.0、TMHMM 2.0、NCBI Conserved Domains、SOPMA、SWISS-MODEL、YinOYang 1.2、NetPhos 3.1、ABCpred、SYFPEITHI、Prankweb和Discovery Studio等预测NS3蛋白的同源性、理化性质、翻译后修饰位点、二级/三级结构、B/T细胞抗原表位、活性口袋位点及抑制化合物。HuNoVs的NS3蛋白是由363个氨基酸组成的稳定亲水性蛋白,相对分子量为39748.79 Da,理论等电点为6.37;NS3蛋白与其他病毒解旋酶序列相似性为32.52%,无信号肽和跨膜结构,二级结构以α-螺旋和无规则卷曲为主,具有2个功能结构域,38个O-糖基化位点和21个磷酸化位点,7个B-细胞抗原表位和19个T-细胞抗原表位;还存在6个活性口袋位置和5个潜在的小分子抑制化合物。本文为阐明人类诺如病毒非结构蛋白NS3的结构和在病毒性肠胃炎中的作用机制提供了理论依据,也为研发和筛选新疫苗和药物奠定了基础。In order to get insight into the structure characteristics of nonstructural protein NS3 and potential small molecular drugs against human Norovirus,series of bioinformatics websites and databases:ProtParam,ProtScale,SignalP 5.0,TMHMM 2.0,NCBI Conserved Domains,SOPMA,SWISS-MODEL,YinOYang 1.2,NetPhos 3.1,ABCpred,SYFPEITHI,Prankweb and Discovery Studio were used to analyze sequence identity,physicochemical properties,post-translational modification sites,secondary/tertiary structures,B/T cells epitopes,binding pockets and small molecule inhibitory compounds.The nonstructural protein NS3 is a stable hydrophilic protein composed of 363 amino acids with a relative molecular weight of 39748.79 Da with theoretical isoelectric point at 6.37.The sequence identity between the NS3 and other virus helicases is 32.52%.The secondary structure mainly is α-helix and random coil,and it lacks a signal peptide and transmembrane region,with 2 functional domains,possessing 38 O-glycosylation sites,21 phosphorylation sites,and 7 B-cell epitopes,19 T-cell epitopes,6 possible active binding pockets,5 potential small molecule compounds.To summarize,this paper would provide theoretical foundation for understanding the structure information and mechanisms of nonstructural protein NS3 in acute viral gastroenteritis.Furthermore,it offers a basis for the development and screening antiviral drugs and vaccines targeting the NS3 of human norovirus.

关 键 词：人类诺如病毒 非结构蛋白NS3 生物信息学 分子对接 

分 类 号：Q936[生物学—微生物学]