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Conserved protein targets for developing pan-coronavirus drugs based on sequence and 3D structure similarity analyses.
Ma, Minfei; Yang, Yanqing; Wu, Leyun; Zhou, Liping; Shi, Yulong; Han, Jiaxin; Xu, Zhijian; Zhu, Weiliang.
  • Ma M; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Yang Y; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Wu L; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Zhou L; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Shi Y; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Han J; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, Nanjing, 210046, Chi
  • Xu Z; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China. Electron
  • Zhu W; CAS Key Laboratory of Receptor Research, Stake Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China. Electron
Comput Biol Med ; 145: 105455, 2022 06.
Article in English | MEDLINE | ID: covidwho-1757245
ABSTRACT
There are 7 known human pathogenic coronaviruses, which are HCoV-229E, HCoV-OC43, HCoV-NL63, HCoV-HKU1, 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 anti-coronavirus 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 pan-coronavirus drug development.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Coronavirus OC43, Human / Severe acute respiratory syndrome-related coronavirus / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal: Comput Biol Med Year: 2022 Document Type: Article Affiliation country: J.compbiomed.2022.105455

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Coronavirus OC43, Human / Severe acute respiratory syndrome-related coronavirus / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal: Comput Biol Med Year: 2022 Document Type: Article Affiliation country: J.compbiomed.2022.105455