Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants

Muhammad Tahir ul Qamar, Safar M. Alqahtani, Mubarak A. Alamri, Ling-Ling Chen

10.1016/j.jpha.2020.03.009

Research curated

Abstract

The recent outbreak of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 in December 2019 raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and middle east respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.

Source: PubMed

Related molecules

Name	Synonyms	Genes
5,7,3′,4′-Tetrahydroxy-2'-(3,3-dimethylallyl) isoflavone
Methyl rosmarinate
(2S)-Eriodictyol 7-O-(6″-O-galloyl)-beta-D-glucopyranoside
Calceolarioside B
Myricetin 3-O-beta-D-glucopyranoside
Licoleafol
Amaranthin
Prulifloxacin
Myricitrin	Myricetin, Cannabiscetin, MYC, Myricetin, Myricetol
Colistin
Nelfinavir
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	5,7,3′,4′-Tetrahydroxy-2'-(3,3-dimethylallyl) isoflavone	Computational	positive
3C-like protease	Methyl rosmarinate	Computational	positive
3C-like protease	(2S)-Eriodictyol 7-O-(6″-O-galloyl)-beta-D-glucopyranoside	Computational	positive
3C-like protease	Calceolarioside B	Computational	positive
3C-like protease	Myricetin 3-O-beta-D-glucopyranoside	Computational	positive
3C-like protease	Licoleafol	Computational	positive
3C-like protease	Amaranthin	Computational	positive
3C-like protease	Prulifloxacin	Computational	positive
3C-like protease	Colistin	Computational	positive
3C-like protease	Myricitrin	Computational	positive
3C-like protease	Nelfinavir	Computational	positive