About: Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2

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About: Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2 Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2
Creator	Zhang, Liang Gao, Jia Shi, Yunyu Ge, Yushu Li, Fudong Liu, Xiaodan Ma, Rongsheng Pan, Yueyin Ruan, Ke Wu, Jihui Zhang, Jiahai Zhu, Zhongliang
Source	Medline; PMC
abstract	[Image: see text] The coronavirus disease pandemic caused by infection with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has affected the global healthcare system. As low-molecular-weight drugs have high potential to completely match interactions with essential SARS-CoV-2 targets, we propose a strategy to identify such drugs using the fragment-based approach. Herein, using ligand- and protein-observed fragment screening approaches, we identified niacin and hit 1 binding to the catalytic pocket of the main protease (M(pro)) of SARS-CoV-2, thereby modestly inhibiting the enzymatic activity of M(pro). We further searched for low-molecular-weight drugs containing niacin or hit 1 pharmacophores with enhanced inhibiting activity, e.g., carmofur, bendamustine, triclabendazole, emedastine, and omeprazole, in which omeprazole is the only one binding to the C-terminal domain of SARS-CoV-2 M(pro). Our study demonstrates that the fragment-based approach is a feasible strategy for identifying low-molecular-weight drugs against the SARS-CoV-2 and other potential targets lacking specific drugs.
has issue date	2020-07-28(xsd:dateTime)
bibo:doi	10.1021/acs.jpclett.0c01894
bibo:pmid	32787337
has license	no-cc
sha1sum (hex)	9417b014e5c0ae0cd27c40e01177145606eadcac
schema:url	https://doi.org/10.1021/acs.jpclett.0c01894
resource representing a document's title	Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2
has PubMed Central identifier	PMC7441750
has PubMed identifier	32787337
schema:publication	J Phys Chem Lett
resource representing a document's body	covid:9417b014e5c0ae0cd27c40e01177145606eadcac#body_text
is schema:about of	named entity 'omeprazole' named entity 'coronavirus' named entity 'targets' named entity 'SARS-CoV-2' named entity 'FRAGMENT' named entity 'APPROACH' named entity 'IS A' named entity 'OMEPRAZOLE' named entity 'OBSERVED' named entity 'INFECTION' named entity 'TRICLABENDAZOLE' named entity 'MOLECULAR' named entity 'niacin' named entity 'potential' named entity 'high' named entity 'infection' named entity 'interactions' named entity 'protease' named entity 'pharmacophores' named entity 'protein' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'low-molecular-weight' named entity 'C-terminal' named entity 'enzymatic activity' named entity 'bendamustine' named entity 'infection' named entity 'low-molecular-weight' named entity 'niacin' named entity 'omeprazole' named entity 'niacin' named entity 'SARS-CoV-2' named entity 'ligand' named entity 'triclabendazole' named entity 'COVID' named entity 'SARS-CoV-2' named entity 'wild-type' named entity 'C-terminal' named entity 'SARS-CoV-2' named entity 'omeprazole' named entity 'emedastine' named entity 'low-molecular-weight' named entity 'catalytic core' named entity 'approved drugs' named entity 'assay' named entity 'SARS-CoV-2' named entity 'molecular docking' named entity 'protease' named entity 'titration' named entity 'pharmacophores' named entity 'ligand' named entity 'PDB' named entity 'SARS-CoV-2' named entity 'omeprazole' named entity 'SARS-CoV-2' named entity 'cleavage' named entity 'potency' named entity 'potency' named entity 'omeprazole' named entity 'nuclear magnetic resonance' named entity 'carmofur' named entity 'catalytic core' named entity 'SARS-CoV-2' named entity 'potency' named entity 'emedastine' named entity 'repurposed drugs' named entity 'molar ratio' named entity 'SARS-CoV-2' named entity 'spike protein' named entity 'PDB'

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