猴痘病毒相关蛋白A42R的生物信息学及分子对接分析  

Bioinformatic and molecular docking analysis of monkeypox virus related protein A42R

作　　者：王道[1] 刘文彬[2] 宋甜 WANG Dao;LIU Wenbin;SONG Tian(Department of Obstetrics and Gynecology,the second Xiangya Hospital of Central South University,Changsha,Hunan 41oo1l,China;College of Life Sciences,Hunan Normal University)

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

出　　处：《中国病原生物学杂志》2024年第1期1-9,共9页Journal of Pathogen Biology

摘　　要：目的 通过生物信息学及分子对接分析以了解猴痘病毒(monkeypox virus, MPXV)相关蛋白A42R的结构特征、抗原表位以及小分子抑制物。方法 利用生物信息学和分子对接技术对MPXV A42R蛋白的开放阅读框、蛋白同源性、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、配体结合位点以及小分子化合物等进行预测分析。结果 A42R蛋白由133个氨基酸组成,分子质量为15.003 42 ku,理论等电点9.36。该蛋白与天花病毒、骆驼痘病毒、痘苗病毒、牛痘病毒的序列一致性高,而且与天花病毒有最近的共同祖先。A42R蛋白以不规则卷曲为主要结构,属于亲水性蛋白;含有2个O-糖基化位点、1个N-糖基化位点和14个磷酸化位点;含有5个B细胞抗原表位,23个CLT细胞抗原表位,16个Th细胞抗原表位,6个抗原决定簇;含有8个可能的配体结合区,10个潜在的分子化合物。结论 A42R为亲水性蛋白,含有丰富的B、T细胞抗原表位和配体结合区,可为抗猴痘病毒药物和疫苗的设计与开发提供参考。Objective Based on methods of molecular docking and bioinformatics, we aim to get insight into MPXV related A42R protein structure, antigenic epitope and small molecular compounds. Methods Series of bioinformatic methods and molecular docking technology such as NCBI ORF Finder, ClustalW2.1,ProtParam, ProtScale, NetNGlyc1.0,YinOYang1.2,NetPhos3.1Serve, SOPMA,SWISS-MODEL,IEDB,SYFPEITHI,Discovery Studio and Pymol were used to analyze open reading frame, sequence homology and phylogeny, physicochemical properties, post-translational modification sites, secondary/tertiary structures, B/T cells epitopes, ligand binding sites and small molecule compounds. Results It showed the A42R protein was composed of 133 amino acids, with a molecular weight of 15.003 42 ku and an isoelectric point of 9.36. It showed highest sequence identity with variola virus(98.50%),camelpox virus(99.25%),vaccinia virus(96.99%),cowpox virus(97.74%) and had the closet evolutionary distance with variola virus. It was a hydrophilic protein with 2 O-glycosylation site, 1 N-glycosylation site and 14 phosphorylation sites, and 5 B-cell epitopes, 23 CLT-cell epitopes, 16 Th-cell epitopes, 6 antigenic determinant, 8 possible ligand-binding regions, 10 potential molecule compounds(Nadide, Flavtin, Tannic acid, Pralmorelin hydrochloride, Nelfinavir, Ingenol dibenzoate, Trifolirhizin, Oleanolic beta-D-glucopyranosyl ester, Daphnoretin, Hydnocarpin). Conclusion The research provides a basis for exploring the mechanism of monkeypox virus infection, and give a reference for the design of antiviral drugs and vaccines targeting MPXV A42R.

关 键 词：猴痘病毒 A42R蛋白 生物信息学 分子结构 抗原表位 

分 类 号：R373[医药卫生—病原生物学]