Identification of known drugs as potential SARS-CoV-2 Mpro inhibitors using ligand- and structure-based virtual screening.

Leonardo Bruno Federico, Guilherme Martins Silva, Lorane Izabel da Silva Hage-Melim, Suzane Quintana Gomes, Mariana Pegrucci Barcelos, Isaque Antônio Galindo Francischini, Carlos Henrique Tomich de Paula da Silva,

10.4155/fmc-2021-0025

Research curated

Abstract

Background: The new coronavirus pandemic has had a significant impact worldwide, and therapeutic treatment for this viral infection is being strongly pursued. Efforts have been undertaken by medicinal chemists to discover molecules or known drugs that may be effective in COVID-19 treatment - in particular, targeting the main protease (Mpro) of the virus. Materials & methods: We have employed an innovative strategy - application of ligand- and structure-based virtual screening - using a special compilation of an approved and diverse set of SARS-CoV-2 crystallographic complexes that was recently published. Results and conclusion: We identified seven drugs with different original indications that might act as potential Mpro inhibitors and may be preferable to other drugs that have been repurposed. These drugs will be experimentally tested to confirm their potential Mpro inhibition and thus their effectiveness against COVID-19.

Source: PubMed

Related molecules

Name	Synonyms	Genes
Metyrapone
Rufinamide
Zonisamide
Lacosamide
Apatinib
Pramiracetam
Felodipine
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b

Related interactions

Target	Drug	Type	Result
3C-like protease	Metyrapone	Computational	positive
3C-like protease	Rufinamide	Computational	positive
3C-like protease	Zonisamide	Computational	positive
3C-like protease	Lacosamide	Computational	positive
3C-like protease	Apatinib	Computational	positive
3C-like protease	Pramiracetam	Computational	positive
3C-like protease	Felodipine	Computational	positive