tetano
Editor, Senior Moderator
FEBS Lett. 2020 May 7. doi: 10.1002/1873-3468.13806. [Epub ahead of print]
Knowledge-based structural models of SARS-CoV-2 proteins and their complexes with potential drugs.
Hijikata A[SUP]1[/SUP], Shionyu-Mitsuyama C[SUP]1[/SUP], Nakae S[SUP]1[/SUP], Shionyu M[SUP]1[/SUP], Ota M[SUP]2[/SUP], Kanaya S[SUP]3[/SUP], Shirai T[SUP]1[/SUP].
Author information
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.
This article is protected by copyright. All rights reserved.
KEYWORDS:
COVID-19; Coronavirus; SARS-CoV; crude drug; drug repurposing; homology modeling
PMID:32379896DOI:10.1002/1873-3468.13806
Knowledge-based structural models of SARS-CoV-2 proteins and their complexes with potential drugs.
Hijikata A[SUP]1[/SUP], Shionyu-Mitsuyama C[SUP]1[/SUP], Nakae S[SUP]1[/SUP], Shionyu M[SUP]1[/SUP], Ota M[SUP]2[/SUP], Kanaya S[SUP]3[/SUP], Shirai T[SUP]1[/SUP].
Author information
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.
This article is protected by copyright. All rights reserved.
KEYWORDS:
COVID-19; Coronavirus; SARS-CoV; crude drug; drug repurposing; homology modeling
PMID:32379896DOI:10.1002/1873-3468.13806