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A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro.
Zhang, Haiping; Yang, Yang; Li, Junxin; Wang, Min; Saravanan, Konda Mani; Wei, Jinli; Tze-Yang Ng, Justin; Tofazzal Hossain, Md; Liu, Maoxuan; Zhang, Huiling; Ren, Xiaohu; Pan, Yi; Peng, Yin; Shi, Yi; Wan, Xiaochun; Liu, Yingxia; Wei, Yanjie.
  • Zhang H; Center for High Performance Computing, Joint Engineering Research Center for Health Big Data Intelligent Analysis Technology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, China.
  • Yang Y; Shenzhen Key Laboratory of Pathogen and Immunity, National Clinical Research Center for infectious disease, State Key Discipline of Infectious Disease, Shenzhen Third People's Hospital, Second Hospital Affiliated to Southern University of Science and Technology, Shenzhen, China.
  • Li J; Shenzhen Laboratory of Human Antibody Engineering, Institute of Biomedicine and Biotechnology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, University City of Shenzhen, Shenzhen, China.
  • Wang M; CAS Key Laboratory of Pathogenic Microbiology and Immunology, Institute of Microbiology, Chinese Academy of Sciences, Beijing, China.
  • Saravanan KM; Center for High Performance Computing, Joint Engineering Research Center for Health Big Data Intelligent Analysis Technology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, China.
  • Wei J; Shenzhen Key Laboratory of Pathogen and Immunity, National Clinical Research Center for infectious disease, State Key Discipline of Infectious Disease, Shenzhen Third People's Hospital, Second Hospital Affiliated to Southern University of Science and Technology, Shenzhen, China.
  • Tze-Yang Ng J; School of Biological Sciences, Nanyang Technological University, Singapore, Singapore.
  • Tofazzal Hossain M; Center for High Performance Computing, Joint Engineering Research Center for Health Big Data Intelligent Analysis Technology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, China.
  • Liu M; University of Chinese Academy of Sciences, Shijingshan District, Beijing, China.
  • Zhang H; Shenzhen Laboratory of Human Antibody Engineering, Institute of Biomedicine and Biotechnology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, University City of Shenzhen, Shenzhen, China.
  • Ren X; Center for High Performance Computing, Joint Engineering Research Center for Health Big Data Intelligent Analysis Technology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, China.
  • Pan Y; Institute of Toxicology, Shenzhen Center for Disease Control and Prevention, Shenzhen, China.
  • Peng Y; Department of Computer Science, Georgia State University, Atlanta, Georgia, United States of America.
  • Shi Y; Department of Pathology, School of Medicine, Shenzhen University, Shenzhen, China.
  • Wan X; CAS Key Laboratory of Pathogenic Microbiology and Immunology, Institute of Microbiology, Chinese Academy of Sciences, Beijing, China.
  • Liu Y; Shenzhen Laboratory of Human Antibody Engineering, Institute of Biomedicine and Biotechnology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, University City of Shenzhen, Shenzhen, China.
  • Wei Y; Shenzhen Key Laboratory of Pathogen and Immunity, National Clinical Research Center for infectious disease, State Key Discipline of Infectious Disease, Shenzhen Third People's Hospital, Second Hospital Affiliated to Southern University of Science and Technology, Shenzhen, China.
PLoS Comput Biol ; 16(12): e1008489, 2020 12.
Article in English | MEDLINE | ID: covidwho-1004405
ABSTRACT
The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC50 values of 0.008µM and 9.453 µM, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.
Subject(s)

Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / RNA-Dependent RNA Polymerase / Drug Evaluation, Preclinical / Drug Repositioning / SARS-CoV-2 / Aminopterin Type of study: Prognostic study Topics: Traditional medicine / Vaccines Limits: Animals Language: English Journal: PLoS Comput Biol Journal subject: Biology / Medical Informatics Year: 2020 Document Type: Article Affiliation country: Journal.pcbi.1008489

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / RNA-Dependent RNA Polymerase / Drug Evaluation, Preclinical / Drug Repositioning / SARS-CoV-2 / Aminopterin Type of study: Prognostic study Topics: Traditional medicine / Vaccines Limits: Animals Language: English Journal: PLoS Comput Biol Journal subject: Biology / Medical Informatics Year: 2020 Document Type: Article Affiliation country: Journal.pcbi.1008489