Repositioning of 8565 Existing Drugs for COVID-19

Kaifu Gao, Duc Duy Nguyen, Jiahui Chen, Rui Wang, Guo-Wei Wei

10.1021/acs.jpclett.0c01579

Research curated

Abstract

The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARSCoV-2) has infected over 7.1 million people and led to over 0.4 million deaths. Currently, there is no specific anti-SARS-CoV-2 medication. New drug discovery typically takes more than 10 years. Drug repositioning becomes one of the most feasible approaches for combating COVID-19. This work curates the largest available experimental data set for SARS-CoV-2 or SARS-CoV 3CL (main) protease inhibitors. On the basis of this data set, we develop validated machine learning models with relatively low root-mean-square error to screen 1553 FDA-approved drugs as well as another 7012 investigational or off-market drugs in DrugBank. We found that many existing drugs might be potentially potent to SARS-CoV-2. The druggability of many potent SARS-CoV-2 3CL protease inhibitors is analyzed. This work offers a foundation for further experimental studies of COVID-19 drug repositioning.

Source: PubMed

Related molecules

Name	Synonyms	Genes
Proflavine
Demexiptiline
5-Fluorouracil	5-FU, fluorouracil
Tilbroquinol
Carvedilol
Mercaptopurine
Clotrimazole
Chlorhexidine
Nafarelin
Fomepizole
Roflumilast
Benzyl benzoate
Pasireotide
Etofibrate
Gramicidin D
Thiabendazole	Tiabendazole
Debio-1347
3-(1H-benzimidazol-2-yl)-1H-indazole
9H-carbazole
2-[(2,4-dichloro-5-methylphenyl) sulfonyl]-1,3-dinitro-5-(trifluoromethyl) benzene
6,7,12,13-tetrahydro-5H-indolo[2,3-a] pyrrolo[3,4-c]carbazol-5-one
N-1,10-phenanthrolin-5-ylacetamide
Hemi-Babim
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
Flortaucipir F-18
Flortaucipir
Gedocarnil
1,10-Phenanthroline
Indium In-111 oxyquinoline
6-amino-2-[(1-naphthylmethyl)amino]- 3,7-dihydro-8H-imidazo[4,5-g] quinazolin-8-one
Bis(5-Amidino-2-Benzimidazolyl) Methanone
7-methoxy-1-methyl-9H-β-carboline
CP-526423
[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b] pyridin-3-yl)phenyl]acetic acid
(2S)-1-(1H-indol-3-yl)-3-{[5-(3-methyl- 1H-indazol-5-yl)pyridin-3-yl]oxy} propan-2-amine
6-amino-4-(2-phenylethyl)-1,7-dihydro8H-imidazo[4,5-g]quinazolin-8-one
Bedaquiline
Oteracil
Lanreotide
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b
Chloroxine

Related interactions

Target	Drug	Type	Result
3C-like protease	Proflavine	Computational	positive
3C-like protease	Chloroxine	Computational	positive
3C-like protease	Demexiptiline	Computational	positive
3C-like protease	5-Fluorouracil	Computational	positive
3C-like protease	Oteracil	Computational	positive
3C-like protease	Tilbroquinol	Computational	positive
3C-like protease	Carvedilol	Computational	positive
3C-like protease	Mercaptopurine	Computational	positive
3C-like protease	Clotrimazole	Computational	positive
3C-like protease	Chlorhexidine	Computational	positive
3C-like protease	Nafarelin	Computational	positive
3C-like protease	Fomepizole	Computational	positive
3C-like protease	Roflumilast	Computational	positive
3C-like protease	Benzyl benzoate	Computational	positive
3C-like protease	Pasireotide	Computational	positive
3C-like protease	Etofibrate	Computational	positive
3C-like protease	Lanreotide	Computational	positive
3C-like protease	Gramicidin D	Computational	positive
3C-like protease	Thiabendazole	Computational	positive
3C-like protease	Debio-1347	Computational	positive
3C-like protease	3-(1H-benzimidazol-2-yl)-1H-indazole	Computational	positive
3C-like protease	9H-carbazole	Computational	positive
3C-like protease	2-[(2,4-dichloro-5-methylphenyl) sulfonyl]-1,3-dinitro-5-(trifluoromethyl) benzene	Computational	positive
3C-like protease	6,7,12,13-tetrahydro-5H-indolo[2,3-a] pyrrolo[3,4-c]carbazol-5-one	Computational	positive
3C-like protease	N-1,10-phenanthrolin-5-ylacetamide	Computational	positive
3C-like protease	Hemi-Babim	Computational	positive
3C-like protease	5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole	Computational	positive
3C-like protease	Flortaucipir F-18	Computational	positive
3C-like protease	Flortaucipir	Computational	positive
3C-like protease	Gedocarnil	Computational	positive
3C-like protease	1,10-Phenanthroline	Computational	positive
3C-like protease	Indium In-111 oxyquinoline	Computational	positive
3C-like protease	6-amino-2-[(1-naphthylmethyl)amino]- 3,7-dihydro-8H-imidazo[4,5-g] quinazolin-8-one	Computational	positive
3C-like protease	Bis(5-Amidino-2-Benzimidazolyl) Methanone	Computational	positive
3C-like protease	7-methoxy-1-methyl-9H-β-carboline	Computational	positive
3C-like protease	CP-526423	Computational	positive
3C-like protease	[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b] pyridin-3-yl)phenyl]acetic acid	Computational	positive
3C-like protease	(2S)-1-(1H-indol-3-yl)-3-{[5-(3-methyl- 1H-indazol-5-yl)pyridin-3-yl]oxy} propan-2-amine	Computational	positive
3C-like protease	6-amino-4-(2-phenylethyl)-1,7-dihydro8H-imidazo[4,5-g]quinazolin-8-one	Computational	positive
3C-like protease	Bedaquiline	Computational	positive