Knowledge‐based structural models of SARS‐CoV‐2 proteins and their complexes with potential drugs
| Autor: | Motonori Ota, Clara Shionyu-Mitsuyama, Masafumi Shionyu, Shigehiko Kanaya, Atsushi Hijikata, Setsu Nakae, Tsuyoshi Shirai |
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| Rok vydání: | 2020 |
| Předmět: |
Models
Molecular Protein Conformation homology modeling Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) coronavirus Biophysics Computational biology Disease medicine.disease_cause Antiviral Agents Biochemistry Betacoronavirus Viral Proteins 03 medical and health sciences Sinefungin COVID‐19 Structural Biology Pandemic Genetics Medicine Homology modeling Molecular Biology Research Articles Repurposing 030304 developmental biology Coronavirus 0303 health sciences drug repurposing SARS-CoV-2 business.industry 030302 biochemistry & molecular biology SARS‐CoV Cell Biology Drug repositioning business crude drug Research Article |
| Zdroj: | FEBS Letters Febs Letters |
| ISSN: | 1873-3468 0014-5793 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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