中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 上海药物研究所
  3. 中国科学院上海药物研究所
  4. 新药研究国家重点实验室
Conserved protein targets for developing pan-coronavirus drugs based on sequence and 3D structure similarity analyses

文献类型：期刊论文

作者Ma, Minfei1,2; Yang, Yanqing1,2; Wu, Leyun1,2; Zhou, Liping1,2; Shi, Yulong1,2; Han, Jiaxin1,3; Xu, Zhijian1,2; Zhu, Weiliang1,2
刊名COMPUTERS IN BIOLOGY AND MEDICINE
出版日期2022-06
卷号145页码:105455
关键词Pharmaceutical informatics Drug design Target discovery Medicinal chemistry Broad-spectrum drugs
ISSN号0010-4825
DOI10.1016/j.compbiomed.2022.105455
文献子类Article
英文摘要There are 7 known human pathogenic coronaviruses, which are HCoV-229E, HCoV-OC43, HCoV-NL63, HCoVHKU1, MERS-CoV, SARS-CoV and SARS-CoV-2. While SARS-CoV-2 is currently caused a severe epidemic, experts believe that new pathogenic coronavirus would emerge in the future. Therefore, developing broad-spectrum anticoronavirus drugs is of great significance. In this study, we performed protein sequence and three-dimensional structure analyses for all the 20 virus-encoded proteins across all the 7 coronaviruses, with the purpose to identify highly conserved proteins and binding sites for developing pan-coronavirus drugs. We found that nsp5, nsp10, nsp12, nsp13, nsp14, and nsp16 are highly conserved both in protein sequences (with average identity percentage higher than 52%, average amino acid conservation scores higher than 5.2) and binding pockets (with average amino acid conservation scores higher than 5.8). We also performed the similarity comparison between these 6 proteins and all the human proteins, and found that all the 6 proteins have similarity less than 25%, indicating that the drugs targeting the 6 proteins should have little interference of human protein function. Accordingly, we suggest that nsp5, nsp10, nsp12, nsp13, nsp14, and nsp16 are potential targets for pancoronavirus drug development.
WOS关键词ACCURATE DOCKING ; GLIDE ; TOOLS
WOS研究方向Life Sciences & Biomedicine - Other Topics ; Computer Science ; Engineering ; Mathematical & Computational Biology
语种英语
WOS记录号WOS:000821011100004
出版者PERGAMON-ELSEVIER SCIENCE LTD
源URL[http://119.78.100.183/handle/2S10ELR8/309356]  
专题新药研究国家重点实验室
通讯作者Xu, Zhijian; Zhu, Weiliang
作者单位1.Chinese Acad Sci, Drug Discovery & Design Ctr, Stake Key Lab Drug Res, CAS Key Lab Receptor Res,Shanghai Inst Mat Med, Shanghai 201203, Peoples R China;
2.Univ Chinese Acad Sci, Sch Pharm, Beijing 100049, Peoples R China;
3.Nanjing Univ Chinese Med, Sch Chinese Mat Med, Nanjing 210046, Peoples R China
推荐引用方式
GB/T 7714		 Ma, Minfei,Yang, Yanqing,Wu, Leyun,et al. Conserved protein targets for developing pan-coronavirus drugs based on sequence and 3D structure similarity analyses[J]. COMPUTERS IN BIOLOGY AND MEDICINE,2022,145:105455.
APA Ma, Minfei.,Yang, Yanqing.,Wu, Leyun.,Zhou, Liping.,Shi, Yulong.,...&Zhu, Weiliang.(2022).Conserved protein targets for developing pan-coronavirus drugs based on sequence and 3D structure similarity analyses.COMPUTERS IN BIOLOGY AND MEDICINE,145,105455.
MLA Ma, Minfei,et al."Conserved protein targets for developing pan-coronavirus drugs based on sequence and 3D structure similarity analyses".COMPUTERS IN BIOLOGY AND MEDICINE 145(2022):105455.

入库方式： OAI收割

来源：上海药物研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。