tetano
Editor, Senior Moderator
Cells
. 2022 Jun 14;11(12):1924.
doi: 10.3390/cells11121924.
Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2
Chih-Chieh Chen[SUP] 1 2 [/SUP], Zhi-Jie Zhuang[SUP] 1 [/SUP], Chia-Wei Wu[SUP] 3 [/SUP], Yi-Ling Tan[SUP] 1 [/SUP], Chen-Hsiu Huang[SUP] 3 [/SUP], Chia-Yi Hsu[SUP] 4 [/SUP], Eing-Mei Tsai[SUP] 4 5 [/SUP], Tsung-Hua Hsieh[SUP] 3 [/SUP]
Affiliations
Abstract
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.
Keywords: COVID-19; SARS-CoV-2; molecular docking; molecular dynamics simulations; spike protein; virtual screening.
. 2022 Jun 14;11(12):1924.
doi: 10.3390/cells11121924.
Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2
Chih-Chieh Chen[SUP] 1 2 [/SUP], Zhi-Jie Zhuang[SUP] 1 [/SUP], Chia-Wei Wu[SUP] 3 [/SUP], Yi-Ling Tan[SUP] 1 [/SUP], Chen-Hsiu Huang[SUP] 3 [/SUP], Chia-Yi Hsu[SUP] 4 [/SUP], Eing-Mei Tsai[SUP] 4 5 [/SUP], Tsung-Hua Hsieh[SUP] 3 [/SUP]
Affiliations
- PMID: 35741053
- DOI: 10.3390/cells11121924
Abstract
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.
Keywords: COVID-19; SARS-CoV-2; molecular docking; molecular dynamics simulations; spike protein; virtual screening.