About: Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings

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About: Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.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	Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings
Creator	Lee, Hyun Mittal, Anuradha Patel, Kavankumar Torres, Jaime Truong, Lena »more»
source	Elsevier; Medline; PMC
abstract	We have used a combination of virtual screening (VS) and high-throughput screening (HTS) techniques to identify novel, non-peptidic small molecule inhibitors against human SARS-CoV 3CLpro. A structure-based VS approach integrating docking and pharmacophore based methods was employed to computationally screen 621,000 compounds from the ZINC library. The screening protocol was validated using known 3CLpro inhibitors and was optimized for speed, improved selectivity, and for accommodating receptor flexibility. Subsequently, a fluorescence-based enzymatic HTS assay was developed and optimized to experimentally screen approximately 41,000 compounds from four structurally diverse libraries chosen mainly based on the VS results. False positives from initial HTS hits were eliminated by a secondary orthogonal binding analysis using surface plasmon resonance (SPR). The campaign identified a reversible small molecule inhibitor exhibiting mixed-type inhibition with a K(i) value of 11.1 μM. Together, these results validate our protocols as suitable approaches to screen virtual and chemical libraries, and the newly identified compound reported in our study represents a promising structural scaffold to pursue for further SARS-CoV 3CLpro inhibitor development.
has issue date	2014-01-01(xsd:dateTime)
bibo:doi	10.1016/j.bmc.2013.11.041
bibo:pmid	24332657
has license	bronze-oa
sha1sum (hex)	43b31f8b7b5a755f529b7863f7c300b1c91b500b
schema:url	https://doi.org/10.1016/j.bmc.2013.11.041
resource representing a document's title	Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings
has PubMed Central identifier	PMC3971864
has PubMed identifier	24332657
schema:publication	Bioorganic & Medicinal Chemistry
resource representing a document's body	covid:43b31f8b7b5a755f529b7863f7c300b1c91b500b#body_text
is schema:about of	named entity 'VIRTUAL' named entity 'SARS-CoV' named entity 'SARS-CoV' named entity 'identified' named entity 'chosen' »more»

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