About: Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro

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About: Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro
Creator	Jiang, Hualiang Liu, Hong Wu, Yan Liu, Jia Shang, Weijuan Tang, Wei Xu, Yechun Zhang, Leike Yu, Kunqian Su, Haixia Zuo, Jianping Bai, Fang Xie, Hang Yao, Sheng Ye, Yang Shen, Jingshan Zhao, Wenfeng Gao, Meina Ke, Changqiang Li, Minjun
source	BioRxiv
abstract	Human infections with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) cause coronavirus disease 19 (COVID-19) and there is currently no cure. The 3C-like protease (3CLpro), a highly conserved protease indispensable for replication of coronaviruses, is a promising target for development of broad-spectrum antiviral drugs. To advance the speed of drug discovery and development, we investigated the inhibition of SARS-CoV-2 3CLpro by natural products derived from Chinese traditional medicines. Baicalin and baicalein were identified as the first non-covalent, non-peptidomimetic inhibitors of SARS-CoV-2 3CLpro and exhibited potent antiviral activities in a cell-based system. Remarkably, the binding mode of baicalein with SARS-CoV-2 3CLpro determined by X-ray protein crystallography is distinctly different from those of known inhibitors. Baicalein is perfectly ensconced in the core of the substrate-binding pocket by interacting with two catalytic residues, the crucial S1/S2 subsites and the oxyanion loop, acting as a “shield” in front of the catalytic dyad to prevent the peptide substrate approaching the active site. The simple chemical structure, unique mode of action, and potent antiviral activities in vitro, coupled with the favorable safety data from clinical trials, emphasize that baicalein provides a great opportunity for the development of critically needed anti-coronaviral drugs.
has issue date	2020-04-14(xsd:dateTime)
bibo:doi	10.1101/2020.04.13.038687
has license	biorxiv
sha1sum (hex)	834c9f01bfe24ff36355dc80462859c4fb9780fc
schema:url	https://doi.org/10.1101/2020.04.13.038687
resource representing a document's title	Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro
schema:publication	bioRxiv
resource representing a document's body	covid:834c9f01bfe24ff36355dc80462859c4fb9780fc#body_text
is schema:about of	named entity 'infections' named entity 'mode' named entity 'mode' named entity 'target' named entity 'critically' named entity 'opportunity' named entity 'protease' named entity 'SARS-CoV-2' named entity 'cure' named entity 'replication' named entity 'natural products' named entity 'baicalein' named entity 'emphasize' named entity 'protease' named entity 'crystal structures' named entity 'binding affinity' named entity 'X-ray diffraction' named entity 'SARS-CoV-2' named entity 'coupling constants' named entity 'clinical trials' named entity 'baicalein' named entity 'IC50' named entity 'non-covalent' named entity 'ligand' named entity 'protein' named entity 'crystal structure' named entity 'protease' named entity 'protein' named entity 'baicalein' named entity '4.03' named entity 'baicalein' named entity 'ligand-binding' named entity 'baicalein' named entity 'ITC' named entity 'SARS-CoV-2' named entity 'baicalein' named entity 'bioactivities' named entity 'baicalin' named entity 'SARS-CoV-2' named entity 'beamline' named entity 'transition state' named entity 'active site' named entity 'baicalin' named entity 'PHASER' named entity 'm/z' named entity 'electrospray ionization mass spectrometry' named entity 'Shanghai Synchrotron Radiation Facility' named entity 'liquid nitrogen' named entity 'Manassas' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'malaria' named entity 'protease' named entity 'micromolar' named entity 'ITC' named entity 'conformation' named entity 'oxyanion' named entity 'action' named entity 'Human' named entity 'antiviral drugs' named entity 'SARS-CoV-2' named entity 'baicalin' named entity 'traditional medicines' named entity 'substrate' named entity 'antiviral'

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