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Identification of non-covalent 3C-like protease inhibitors against severe acute respiratory syndrome coronavirus-2 via virtual screening of a Korean compound library.
Lee, Joo-Youn; Kuo, Chih-Jung; Shin, Jin Soo; Jung, Eunhye; Liang, Po-Huang; Jung, Young-Sik.
  • Lee JY; Infectious Diseases Therapeutic Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea.
  • Kuo CJ; Department of Veterinary Medicine, National Chung Hsing University, Taichung 40227, Taiwan.
  • Shin JS; Infectious Diseases Therapeutic Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea.
  • Jung E; Infectious Diseases Therapeutic Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea.
  • Liang PH; Institute of Biological Chemistry, Academia Sinica, Taipei 11529, Taiwan; Institute of Biochemical Sciences, National Taiwan University, Taipei 10617, Taiwan. Electronic address: phliang@gate.sinica.edu.tw.
  • Jung YS; Infectious Diseases Therapeutic Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea; Department of Medicinal Chemistry and Pharmacology, University of Science and Technology, Daejeon 34113, Republic of Korea. Electronic address: ysjung@krict.re.kr.
Bioorg Med Chem Lett ; 42: 128067, 2021 06 15.
Article in English | MEDLINE | ID: covidwho-1213059
ABSTRACT
The outbreak of coronavirus (CoV) disease 2019 (COVID-19) caused by the severe acute respiratory syndrome CoV-2 (SARS-CoV-2) has turned into a pandemic. The enzyme 3C-like protease (3CLpro) is essential for the maturation of viral polyproteins in SARS-CoV-2 and is therefore regarded as a key drug target for treating the disease. To identify 3CLpro inhibitors that can suppress SARS-CoV-2 replication, we performed a virtual screening of 500,282 compounds in a Korean compound bank. We then subjected the top computational hits to inhibitory assays against 3CLpro in vitro, leading to the identification of a class of non-covalent inhibitors. Among these inhibitors, compound 7 showed an EC50 of 39.89 µM against SARS-CoV-2 and CC50 of 453.5 µM. This study provides candidates for the optimization of potent 3CLpro inhibitors showing antiviral effects against SARS-CoV-2.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Protease Inhibitors / Small Molecule Libraries / Coronavirus 3C Proteases / SARS-CoV-2 Type of study: Prognostic study Topics: Traditional medicine Limits: Animals Country/Region as subject: Asia Language: English Journal: Bioorg Med Chem Lett Journal subject: Biochemistry / Chemistry Year: 2021 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Protease Inhibitors / Small Molecule Libraries / Coronavirus 3C Proteases / SARS-CoV-2 Type of study: Prognostic study Topics: Traditional medicine Limits: Animals Country/Region as subject: Asia Language: English Journal: Bioorg Med Chem Lett Journal subject: Biochemistry / Chemistry Year: 2021 Document Type: Article