Potential inhibitors against papain-like protease of novel coronavirus (SARS-CoV-2) from FDA approved drugs

Rimanshee Arya Amit Das Vishal Prashar Mukesh Kumar

10.26434/chemrxiv.11860011.v2

Research curated

Abstract

The cases of 2019 novel coronavirus (SARS-CoV-2) infection have been continuously increasing ever since its outbreak in China last December. Currently, there are no approved drugs to treat the infection. In this scenario, there is a need to utilize the existing repertoire of FDA approved drugs to treat the disease. The rational selection of these drugs could be made by testing their ability to inhibit any SARS-CoV-2 proteins essential for viral life-cycle. We chose one such crucial viral protein, the papain-like protease (PLpro), to screen the FDA approved drugs in silico. The homology model of the protease was built based on the SARS-coronavirus PLpro structure, and the drugs were docked in S3/S4 pockets of the active site of the enzyme. In our docking studies, sixteen FDA approved drugs, including chloroquine and formoterol, was found to bind the target enzyme with significant affinity and good geometry, suggesting their potential to be utilized against the virus.

Source: ChemRxiv

Related molecules

Name	Synonyms	Genes
Formoterol
Biltricide
Cinacalcet
Procainamide
Terbinafine
Pethidine
Labetalol
Tetrahydrozoline
Ticlopidine
Ethoheptazine
Levamisole
Amitriptyline
Naphazoline
Benzylpenicillin
Chlorothiazide
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b
Hydroxychloroquine	HCQ, Oxichlorochine, Oxichloroquine

Related interactions

Target	Drug	Type	Result
3C-like protease	Formoterol	Computational	positive
3C-like protease	Biltricide	Computational	positive
3C-like protease	Cinacalcet	Computational	positive
3C-like protease	Procainamide	Computational	positive
3C-like protease	Terbinafine	Computational	positive
3C-like protease	Pethidine	Computational	positive
3C-like protease	Labetalol	Computational	positive
3C-like protease	Tetrahydrozoline	Computational	positive
3C-like protease	Ticlopidine	Computational	positive
3C-like protease	Ethoheptazine	Computational	positive
3C-like protease	Levamisole	Computational	positive
3C-like protease	Amitriptyline	Computational	positive
3C-like protease	Naphazoline	Computational	positive
3C-like protease	Benzylpenicillin	Computational	positive
3C-like protease	Chlorothiazide	Computational	positive
3C-like protease	Hydroxychloroquine	Computational	positive