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	BioRxiv
abstract	The coronavirus disease (COVID-19) pandemic caused by infection with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has affected the global healthcare system. Drug repurposing is a feasible method for emergency treatment. 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 of the SARS-CoV-2 (Mpro), thereby modestly inhibiting the enzymatic activity of Mpro. Chemical shift perturbations induced by niacin and hit 1 indicate a partial overlap of their binding sites, i.e., the catalytic pocket of Mpro may accommodate derivatives with large molecular sizes. Therefore, we searched for drugs containing niacin or hit 1 pharmacophores and identified carmofur, bendamustine, triclabendazole, and emedastine; these drugs are highly capable of inhibiting protease activity. 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	2020-05-14(xsd:dateTime)
bibo:doi	10.1101/2020.05.05.079848
has license	biorxiv
sha1sum (hex)	bf42a27399c98d8e6588694d9f31ecc3337dbd10
schema:url	https://doi.org/10.1101/2020.05.05.079848
resource representing a document's title	Repurposing low–molecular-weight drugs against the main protease of severe acute respiratory syndrome coronavirus 2
schema:publication	bioRxiv
resource representing a document's body	covid:bf42a27399c98d8e6588694d9f31ecc3337dbd10#body_text
is schema:about of	named entity 'molecular docking' named entity 'catalytic site' named entity 'bendamustine' named entity 'Covalent inhibitors' named entity 'preclinical studies' named entity 'stoichiometry' named entity 'niacin' named entity 'protease' named entity 'repurposing drugs' named entity 'triclabendazole' named entity 'SARS-CoV-2' named entity 'molar ratio' named entity 'low-molecular-weight' named entity 'virtual screening' named entity 'crystal structure' named entity 'druggability' named entity 'protein' named entity 'PDB' named entity 'niacin' named entity 'carmofur' named entity 'global healthcare' named entity 'low-molecular-weight' named entity 'DrugBank' named entity 'cleavage' named entity 'potency' named entity 'SARS-CoV-2' named entity 'enzyme' named entity 'dose-dependent response' named entity 'N51' named entity 'H41' named entity 'RNA-dependent RNA polymerase' named entity 'COVID' named entity 'SARS-CoV-2' named entity 'N51' named entity 'low-molecular-weight' named entity 'niacin' named entity 'molecular weight' named entity 'COVID-19 pandemic' named entity 'protein' named entity 'high affinity' named entity 'coronavirus disease' named entity 'aqueous solubility' named entity 'SARS-CoV' named entity 'SARS-CoV-2' named entity 'virus' named entity 'low-molecular-weight' named entity 'Titration' named entity 'SARS-CoV-2' named entity 'preclinical studies' named entity 'SARS-CoV-2' named entity 'polyprotein' named entity 'SARS-CoV-2' named entity 'low-molecular-weight' named entity 'low-molecular-weight' named entity 'dose-dependent manner' named entity 'low-molecular-weight' named entity 'niacin' named entity 'triclabendazole' named entity 'pharmacophores' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'molar ratio' named entity 'carmofur' named entity 'toxicity' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'low-molecular-weight' named entity 'triclabendazole' named entity 'bendamustine' named entity 'toxicity' named entity 'potency' named entity 'SARS-CoV-2' named entity 'ligand'

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