Machine intelligence design of 2019-nCoV drugs

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

10.1101/2020.01.30.927889

Research curated

Abstract

Wuhan coronavirus, called 2019-nCoV, is a newly emerged virus that infected more than 9692 people and leads to more than 213 fatalities by January 30, 2020. Currently, there is no effective treatment for this epidemic. However, the viral protease of a coronavirus is well-known to be essential for its replication and thus is an effective drug target. Fortunately, the sequence identity of the 2019-nCoV protease and that of severe-acute respiratory syndrome virus (SARS-CoV) is as high as 96.1%. We show that the protease inhibitor binding sites of 2019-nCoV and SARS-CoV are almost identical, which means all potential anti-SARS-CoV chemotherapies are also potential 2019-nCoV drugs. Here, we report a family of potential 2019-nCoV drugs generated by a machine intelligence-based generative network complex (GNC). The potential effectiveness of treating 2019-nCoV by using some existing HIV drugs is also analyzed.

Source: BioRxiv

Related molecules

Name	Synonyms	Genes
CHEMBL222234
CHEMBL222840
CHEMBL222769
CHEMBL225515
CHEMBL222893
MSU3298
MSU2313
MSU3245
MSU1221
MSU3079
MSU3054
MSU7200
MSU3258
MSU2879
MSU3289
MSU2947
MSU3519
MSU3137
MSU3134
MSU3085
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	MSU3085	Computational	positive
3C-like protease	MSU3134	Computational	positive
3C-like protease	MSU3137	Computational	positive
3C-like protease	MSU3519	Computational	positive
3C-like protease	MSU2947	Computational	positive
3C-like protease	MSU3289	Computational	positive
3C-like protease	MSU2879	Computational	positive
3C-like protease	MSU3258	Computational	positive
3C-like protease	MSU7200	Computational	positive
3C-like protease	MSU3054	Computational	positive
3C-like protease	MSU3079	Computational	positive
3C-like protease	MSU1221	Computational	positive
3C-like protease	MSU3245	Computational	positive
3C-like protease	MSU2313	Computational	positive
3C-like protease	CHEMBL222234	Computational	positive
3C-like protease	CHEMBL222840	Computational	positive
3C-like protease	CHEMBL222769	Computational	positive
3C-like protease	CHEMBL225515	Computational	positive
3C-like protease	CHEMBL222893	Computational	positive
3C-like protease	MSU3298	Computational	positive