About: Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

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About: Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation 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	Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
Creator	Kim, Doman Breton, Vincent Hwang, Soonwook Lee, Se-Hoon Ryu, Hwa-Ja Nguyen, Hanh Rhee, Joon Thanh, Thi
Source	Elsevier; Medline; PMC
abstract	Abstract The 3C-like protease (3CLpro) of severe acute respiratory syndrome associated coronavirus (SARS-CoV) is vital for SARS-CoV replication and is a promising drug target. Structure based virtual screening of 308307 chemical compounds was performed using the computation tool Autodock 3.0.5 on a WISDOM Production Environment. The top 1468 ranked compounds with free binding energy ranging from −14.0 to −17.09kcalmol−1 were selected to check the hydrogen bond interaction with amino acid residues in the active site of 3CLpro. Fifty-three compounds from 35 main groups were tested in an in vitro assay for inhibition of 3CLpro expressed by Escherichia coli. Seven of the 53 compounds were selected; their IC50 ranged from 38.57±2.41 to 101.38±3.27μM. Two strong 3CLpro inhibitors were further identified as competitive inhibitors of 3CLpro with K i values of 9.11±1.6 and 9.93±0.44μM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CLpro were also identified.
has issue date	2011-05-15(xsd:dateTime)
bibo:doi	10.1016/j.bmcl.2011.03.034
bibo:pmid	21470860
has license	els-covid
sha1sum (hex)	d1cf012f8d455575eb7db4c42a444dab198bf991
schema:url	https://doi.org/10.1016/j.bmcl.2011.03.034
resource representing a document's title	Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
has PubMed Central identifier	PMC7126700
has PubMed identifier	21470860
schema:publication	Bioorganic & Medicinal Chemistry Letters
resource representing a document's body	covid:d1cf012f8d455575eb7db4c42a444dab198bf991#body_text
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