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Knowledge-based structural models of SARS-CoV-2 proteins and their complexes with potential drugs.
Hijikata, Atsushi; Shionyu-Mitsuyama, Clara; Nakae, Setsu; Shionyu, Masafumi; Ota, Motonori; Kanaya, Shigehiko; Shirai, Tsuyoshi.
  • Hijikata A; Faculty of Bioscience, Nagahama Institute of Bio-Science and Technology, Japan.
  • Shionyu-Mitsuyama C; Faculty of Bioscience, Nagahama Institute of Bio-Science and Technology, Japan.
  • Nakae S; Faculty of Bioscience, Nagahama Institute of Bio-Science and Technology, Japan.
  • Shionyu M; Faculty of Bioscience, Nagahama Institute of Bio-Science and Technology, Japan.
  • Ota M; Department of Complex Systems Science, Graduate School of Informatics, Nagoya University, Japan.
  • Kanaya S; Computational Biology Laboratory, Division of Information Science, Graduate School of Science and Technology, Nara Institute of Science and Technology (NAIST), Ikoma, Japan.
  • Shirai T; Faculty of Bioscience, Nagahama Institute of Bio-Science and Technology, Japan.
FEBS Lett ; 594(12): 1960-1973, 2020 06.
Article in English | MEDLINE | ID: covidwho-209663
ABSTRACT
The World Health Organization (WHO) has declared the coronavirus disease 2019 (COVID-19) caused by the novel coronavirus SARS-CoV-2 a pandemic. There is, however, no confirmed anti-COVID-19 therapeutic currently. In order to assist structure-based discovery efforts for repurposing drugs against this disease, we constructed knowledge-based models of SARS-CoV-2 proteins and compared the ligand molecules in the template structures with approved/experimental drugs and components of natural medicines. Our theoretical models suggest several drugs, such as carfilzomib, sinefungin, tecadenoson, and trabodenoson, that could be further investigated for their potential for treating COVID-19.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Viral Proteins / Betacoronavirus Language: English Journal: FEBS Lett Year: 2020 Document Type: Article Affiliation country: 1873-3468.13806

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Viral Proteins / Betacoronavirus Language: English Journal: FEBS Lett Year: 2020 Document Type: Article Affiliation country: 1873-3468.13806