分子对接预测病毒表位的研究进展  

Research progress on the prediction of viral epitopes via molecular simulation

作　　者：李子真 黄洋 俞海[2] 李少伟[1,2] 夏宁邵[1,2] LI Zi-zhen;HUANG Yang;YU Hai;LI Shao-wei;XIA Ning-shao(School of Life Science,Xiamen University,National Institute of Diagnostics and Vaccine Development in Infectious Diseases,Xiamen,Fujian 361102,China)

机构地区：[1]厦门大学生命科学学院国家传染病诊断试剂与疫苗工程技术研究中心,福建厦门361102 [2]厦门大学公共卫生学院分子疫苗学和分子诊断学国家重点实验室,福建厦门361102

出　　处：《中国病毒病杂志》2019年第4期296-302,共7页Chinese Journal of Viral Diseases

基　　金：国家自然科学基金(81571996);福建省自然科学基金(2017J07005)

摘　　要：分子对接技术是基于相互作用分子的结构特征,预测蛋白质或酶与配体相互作用细节和反应机制的方法。与一般的实验方法比较,其具有快捷、自动化、高通量、低成本和信息丰富等特点。至今,由于局限于有限的结构信息,特别是分子的相互作用,人们对诸多病毒被受体识别并感染细胞过程和产生免疫保护仍然缺乏详细的理论基础,同时许多病毒导致的疾病仍缺乏有效的疫苗或药物。另一方面利用实验方法进行病原体的研究需要消耗大量的资源和时间,如何加速病毒学相关的基因组学信息分析和新发突发病毒的药物开发等过程,分子对接技术起到了不可或缺的作用。本文主要概述了分子对接技术的理论、搜索算法、打分函数、准确性及其在病毒表位预测中的应用,为计算机模拟的病毒表位预测及疫苗或药物研发提供参考。Molecular docking predicts interactions between proteins or enzymes and their ligands in terms of known or simulated structures and subsequently elucidates their interaction mechanisms thereof.Comparing to regular experimental methods,molecular docking takes the advantage of rapid,automatic,high throughput,low cost and abundant details.At present,due to the dearth of adequate structural information for most molecules and especially their interaction scenarios,the structural basis for various viruses to be recognized by cellular receptors and to elicit immune protection in host is poorly understood.Meanwhile,many viral diseases still lack effective vaccines or drugs.On the other hand,experimental methods applied to pathogen research usually consume a lot of resources and time.Thus,how to accelerate the analysis of virus-related genomic information and the development of new drug for emerging viruses,molecular docking may play an indispensable role.In this review,we summarize the theory of molecular docking technology,search algorithm,scoring function,accuracy and its application in virus epitope prediction,and provides reference for computer simulation of viral epitope prediction and vaccine or drug development.

关 键 词：分子对接 搜索算法 打分函数 表位预测 肽疫苗 病毒表位 

分 类 号：R373[医药卫生—病原生物学]