Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2
The new coronavirus disease 2019 (COVID-19) caused by the severe acute respiratory syndrome coronavirus (SARS-CoV-2) has been reported and spread globally. There is an urgent need to take urgent measures to treat and prevent further infection of this virus. Here, we use virtual drug screening to est...
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MDPI AG
2022-06-01
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| Series: | Cells |
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| Online Access: | https://www.mdpi.com/2073-4409/11/12/1924 |
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| author | Chih-Chieh Chen Zhi-Jie Zhuang Chia-Wei Wu Yi-Ling Tan Chen-Hsiu Huang Chia-Yi Hsu Eing-Mei Tsai Tsung-Hua Hsieh |
| author_facet | Chih-Chieh Chen Zhi-Jie Zhuang Chia-Wei Wu Yi-Ling Tan Chen-Hsiu Huang Chia-Yi Hsu Eing-Mei Tsai Tsung-Hua Hsieh |
| author_sort | Chih-Chieh Chen |
| collection | DOAJ |
| description | The new coronavirus disease 2019 (COVID-19) caused by the severe acute respiratory syndrome coronavirus (SARS-CoV-2) has been reported and spread globally. There is an urgent need to take urgent measures to treat and prevent further infection of this virus. Here, we use virtual drug screening to establish pharmacophore groups and analyze the ACE2 binding site of the spike protein with the ZINC drug database and DrugBank database by molecular docking and molecular dynamics simulations. Screening results showed that Venetoclax, a treatment drug for chronic lymphocytic leukemia, has a potential ability to bind to the spike protein of SARS-CoV-2. In addition, our in vitro study found that Venetoclax degraded the expression of the spike protein of SARS-CoV-2 through amino acids Q493 and S494 and blocked the interaction with the ACE2 receptor. Our results suggest that Venetoclax is a candidate for clinical prevention and treatment and deserves further research. |
| first_indexed | 2024-03-10T00:09:52Z |
| format | Article |
| id | doaj.art-29eec879db994b28811c01062cf05fb6 |
| institution | Directory Open Access Journal |
| issn | 2073-4409 |
| language | English |
| last_indexed | 2024-03-10T00:09:52Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Cells |
| spelling | doaj.art-29eec879db994b28811c01062cf05fb62023-11-23T16:01:37ZengMDPI AGCells2073-44092022-06-011112192410.3390/cells11121924Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2Chih-Chieh Chen0Zhi-Jie Zhuang1Chia-Wei Wu2Yi-Ling Tan3Chen-Hsiu Huang4Chia-Yi Hsu5Eing-Mei Tsai6Tsung-Hua Hsieh7Institute of Medical Science and Technology, National Sun Yat-sen University, Kaohsiung 804201, TaiwanInstitute of Medical Science and Technology, National Sun Yat-sen University, Kaohsiung 804201, TaiwanDepartment of Medical Research, E-Da Hospital/E-Da Cancer Hospital, I-Shou University, Kaohsiung 82445, TaiwanInstitute of Medical Science and Technology, National Sun Yat-sen University, Kaohsiung 804201, TaiwanDepartment of Medical Research, E-Da Hospital/E-Da Cancer Hospital, I-Shou University, Kaohsiung 82445, TaiwanDepartment of Obstetrics and Gynecology, Kaohsiung Medical University Hospital, Kaohsiung Medical University, Kaohsiung 80756, TaiwanDepartment of Obstetrics and Gynecology, Kaohsiung Medical University Hospital, Kaohsiung Medical University, Kaohsiung 80756, TaiwanDepartment of Medical Research, E-Da Hospital/E-Da Cancer Hospital, I-Shou University, Kaohsiung 82445, TaiwanThe new coronavirus disease 2019 (COVID-19) caused by the severe acute respiratory syndrome coronavirus (SARS-CoV-2) has been reported and spread globally. There is an urgent need to take urgent measures to treat and prevent further infection of this virus. Here, we use virtual drug screening to establish pharmacophore groups and analyze the ACE2 binding site of the spike protein with the ZINC drug database and DrugBank database by molecular docking and molecular dynamics simulations. Screening results showed that Venetoclax, a treatment drug for chronic lymphocytic leukemia, has a potential ability to bind to the spike protein of SARS-CoV-2. In addition, our in vitro study found that Venetoclax degraded the expression of the spike protein of SARS-CoV-2 through amino acids Q493 and S494 and blocked the interaction with the ACE2 receptor. Our results suggest that Venetoclax is a candidate for clinical prevention and treatment and deserves further research.https://www.mdpi.com/2073-4409/11/12/1924SARS-CoV-2COVID-19spike proteinvirtual screeningmolecular dockingmolecular dynamics simulations |
| spellingShingle | Chih-Chieh Chen Zhi-Jie Zhuang Chia-Wei Wu Yi-Ling Tan Chen-Hsiu Huang Chia-Yi Hsu Eing-Mei Tsai Tsung-Hua Hsieh Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2 Cells SARS-CoV-2 COVID-19 spike protein virtual screening molecular docking molecular dynamics simulations |
| title | Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2 |
| title_full | Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2 |
| title_fullStr | Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2 |
| title_full_unstemmed | Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2 |
| title_short | Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2 |
| title_sort | venetoclax decreases the expression of the spike protein through amino acids q493 and s494 in sars cov 2 |
| topic | SARS-CoV-2 COVID-19 spike protein virtual screening molecular docking molecular dynamics simulations |
| url | https://www.mdpi.com/2073-4409/11/12/1924 |
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