Yan Fangfang, Gao Feng
Department of Physics, School of Science, Tianjin University, Tianjin 300072, China.
Frontiers Science Center for Synthetic Biology and Key Laboratory of Systems Bioengineering (Ministry of Education), Tianjin University, Tianjin 300072, China.
Comput Struct Biotechnol J. 2020 Jun 12;18:1525-1538. doi: 10.1016/j.csbj.2020.06.008. eCollection 2020.
Infectious and epidemic diseases induced by bacteria have historically caused great distress to people, and have even resulted in a large number of deaths worldwide. At present, many researchers are working on the discovery of viable drug and vaccine targets for bacteria through multiple methods, including the analyses of comparative subtractive genome, core genome, replication-related proteins, transcriptomics and riboswitches, which plays a significant part in the treatment of infectious and pandemic diseases. The 3D structures of the desired target proteins, drugs and epitopes can be predicted and modeled through target analysis. Meanwhile, molecular dynamics (MD) analysis of the constructed drug/epitope-protein complexes is an important standard for testing the suitability of these screened drugs and vaccines. Currently, target discovery, target analysis and MD analysis are integrated into a systematic set of drug and vaccine analysis strategy for bacteria. We hope that this comprehensive strategy will help in the design of high-performance vaccines and drugs.
由细菌引起的传染病和流行病在历史上给人们带来了巨大痛苦，甚至在全球范围内导致了大量死亡。目前，许多研究人员正在通过多种方法致力于发现针对细菌的可行药物和疫苗靶点，这些方法包括比较减法基因组分析、核心基因组分析、复制相关蛋白分析、转录组学分析和核糖开关分析，这在传染病和大流行病的治疗中发挥着重要作用。通过靶点分析可以预测和模拟所需靶蛋白、药物和表位的三维结构。同时，对构建的药物/表位-蛋白复合物进行分子动力学（MD）分析是测试这些筛选出的药物和疫苗适用性的重要标准。目前，靶点发现、靶点分析和MD分析已整合为一套系统的细菌药物和疫苗分析策略。我们希望这种综合策略将有助于设计高性能的疫苗和药物。
