About: Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

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About: Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes 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	Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes
Creator	Al-Obaidi, Anas Elmezayen, Ammar S¸ahin, Alp Yelekçi, Kemal
Source	Medline; PMC
abstract	In December 2019, COVID-19 epidemic was described in Wuhan, China, and the infection has spread widely affecting hundreds of thousands. Herein, an effort was made to identify commercially available drugs in order to repurpose them against coronavirus by the means of structure-based virtual screening. In addition, ZINC15 library was used to identify novel leads against main proteases. Human TMPRSS2 3D structure was first generated using homology modeling approach. Our molecular docking study showed four potential inhibitors against Mpro enzyme, two available drugs (Talampicillin and Lurasidone) and two novel drug-like compounds (ZINC000000702323 and ZINC000012481889). Moreover, four promising inhibitors were identified against TMPRSS2; Rubitecan and Loprazolam drugs, and compounds ZINC000015988935 and ZINC000103558522. ADMET profile showed that the hits from our study are safe and drug-like compounds. Furthermore, molecular dynamic (MD) simulation and binding free energy calculation using the MM-PBSA method was performed to calculate the interaction energy of the top-ranked drugs. Communicated by Ramaswamy H. Sarma
has issue date	2020-04-26(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1758791
bibo:pmid	32306862
has license	no-cc
sha1sum (hex)	c7bc9d680142ef82e0ade2cc2aae1f04cbaf0f20
schema:url	https://doi.org/10.1080/07391102.2020.1758791
resource representing a document's title	Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes
has PubMed Central identifier	PMC7189413
has PubMed identifier	32306862
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:c7bc9d680142ef82e0ade2cc2aae1f04cbaf0f20#body_text
is schema:about of	named entity 'In December' named entity 'hundreds' named entity 'inhibitors' named entity 'STRUCTURE' named entity 'PBSA' named entity 'LURASIDONE' named entity 'RANKED' named entity 'ADMET' named entity 'Loprazolam' named entity 'coronavirus' named entity 'enzyme' named entity 'commercially' named entity 'infection' named entity 'identify' named entity 'Human' named entity 'screening' named entity 'hydrolase' named entity 'Drug' named entity 'TMPRSS2' named entity 'Loprazolam' named entity 'epidemic' named entity 'China' named entity 'molecular dynamic' named entity 'infection' named entity 'hydrolase' named entity 'Drug repurposing' named entity 'protease enzymes' named entity 'Mpro' named entity 'Rubitecan' named entity 'Mpro' named entity 'enzyme' named entity 'amide' named entity 'hydrogen bonds' named entity 'ChEMBL' named entity 'TMPRSS2' named entity 'H-bond' named entity 'antibacterial drug' named entity 'alkyl' named entity 'Mpro' named entity 'Mpro' named entity 'endoribonuclease' named entity 'TMPRSS2' named entity 'Mpro' named entity 'small molecule' named entity 'hydrolase' named entity 'Mpro' named entity 'TMPRSS2' named entity 'enzyme' named entity 'van der Waals' named entity 'Mpro' named entity 'LogP' named entity 'TMPRSS2' named entity 'high affinity' named entity 'antiviral drugs' named entity 'Ligand' named entity 'BLAST' named entity 'UniProt' named entity 'molecular docking' named entity 'alkyl' named entity 'carbon' named entity 'drug industry' named entity 'innate immune response' named entity 'Talampicillin' named entity 'infection' named entity 'Lurasidone' named entity 'TMPRSS2' named entity 'molecule' named entity 'Lurasidone' named entity 'TMPRSS2' named entity 'cubic lattice' named entity 'COVID-19' named entity 'binding affinity' named entity 'COVID' named entity 'COVID-19' named entity 'RMSD' named entity 'protein' named entity 'epithelial cells' named entity 'water molecules'

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