tetano
Editor, Senior Moderator
J Mol Struct
. 2020 Oct 13;129449.
doi: 10.1016/j.molstruc.2020.129449. Online ahead of print.
Fenoterol and dobutamine as COVID-19 main protease inhibitors: A virtual screening study
Kayhan Bolelli[SUP] 1 2 3 [/SUP], Tugba Ertan-Bolelli[SUP] 1 2 [/SUP], Ozan Unsalan[SUP] 4 [/SUP], Cisem Altunayar-Unsalan[SUP] 5 [/SUP]
Affiliations
Abstract
Global health is under heavy threat by a worldwide pandemic caused by a new type of coronavirus (COVID-19) since its rapid spread in China in 2019 [1]. Currently, there are no approved specific drugs and effective treatment for COVID-19 infection, but several available drugs are known to facilitate tentative treatment. Since drug design, development and testing procedures are time-consuming [2], [1], [2], [3], virtual screening studies with the aid of available drug databases take the initiative at this point and save the time. Besides, drug repurposing strategies promises to identify new agents for the novel diseases in a time-critical fashion. In this study, we used structure based virtual screening method on FDA approved drugs and compounds in clinical trials. As a result of this study we choose three most prominent compounds for further studies. Here we show that these three compounds (dobutamine and its two derivatives) can be considered as promising inhibitors for COVID-19 main protease and results also demonstrate the possible interactions of dobutamine and its derivatives with COVID main protease (6W63) [6]. Our efforts in this work directly address current urgency of a new drug discovery against COVID-19.
Keywords: COVID-19; Dobutamine; Drug discovery; Fenoterol; Molecular docking; Virtual screening.
. 2020 Oct 13;129449.
doi: 10.1016/j.molstruc.2020.129449. Online ahead of print.
Fenoterol and dobutamine as COVID-19 main protease inhibitors: A virtual screening study
Kayhan Bolelli[SUP] 1 2 3 [/SUP], Tugba Ertan-Bolelli[SUP] 1 2 [/SUP], Ozan Unsalan[SUP] 4 [/SUP], Cisem Altunayar-Unsalan[SUP] 5 [/SUP]
Affiliations
- PMID: 33071354
- PMCID: PMC7550866
- DOI: 10.1016/j.molstruc.2020.129449
Abstract
Global health is under heavy threat by a worldwide pandemic caused by a new type of coronavirus (COVID-19) since its rapid spread in China in 2019 [1]. Currently, there are no approved specific drugs and effective treatment for COVID-19 infection, but several available drugs are known to facilitate tentative treatment. Since drug design, development and testing procedures are time-consuming [2], [1], [2], [3], virtual screening studies with the aid of available drug databases take the initiative at this point and save the time. Besides, drug repurposing strategies promises to identify new agents for the novel diseases in a time-critical fashion. In this study, we used structure based virtual screening method on FDA approved drugs and compounds in clinical trials. As a result of this study we choose three most prominent compounds for further studies. Here we show that these three compounds (dobutamine and its two derivatives) can be considered as promising inhibitors for COVID-19 main protease and results also demonstrate the possible interactions of dobutamine and its derivatives with COVID main protease (6W63) [6]. Our efforts in this work directly address current urgency of a new drug discovery against COVID-19.
Keywords: COVID-19; Dobutamine; Drug discovery; Fenoterol; Molecular docking; Virtual screening.