About: “Teaching old drugs to kill new bugs”: structure-based discovery of anti-SARS drugs

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About: “Teaching old drugs to kill new bugs”: structure-based discovery of anti-SARS drugs 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	“Teaching old drugs to kill new bugs”: structure-based discovery of anti-SARS drugs
Creator	Pattabiraman, Nagarajan Dakshanamurthy, Sivanesan Rajnarayanan, Rajendram
source	Elsevier; Medline; PMC
abstract	Abstract Severe acute respiratory syndrome (SARS) main protease or 3C-like protease (3CLpro) is essential for the propagation of the coronaviral life cycle and is regarded as one of the main targets for structure-based anti-SARS drug design. It is an attractive approach to find new uses for old drugs as they have already been through extensive clinical testing and could easily be accelerated for clinical approval. Briefly, we performed virtual screening of a database of small molecules against SARS 3CLpro, analyzed inhibitor–protease complexes, and identified several covalent and non-covalent inhibitors. Several old drugs that bind to SARS 3CLpro active site were selected and in silico derivatized to generate covalent irreversible inhibitors with enhanced affinity. Furthermore, we show that pharmacophores derived from clusters of compounds resulting out of virtual screening could be useful probes for future structure–activity relationship studies (SARs) and fine-tune the lead molecules identified.
has issue date	2004-08-20(xsd:dateTime)
bibo:doi	10.1016/j.bbrc.2004.06.155
bibo:pmid	15358186
has license	els-covid
sha1sum (hex)	c7d6f48f843818efe735f07b63f1730d859ccc4d
schema:url	https://doi.org/10.1016/j.bbrc.2004.06.155
resource representing a document's title	“Teaching old drugs to kill new bugs”: structure-based discovery of anti-SARS drugs
has PubMed Central identifier	PMC7092804
has PubMed identifier	15358186
schema:publication	Biochemical and Biophysical Research Communications
resource representing a document's body	covid:c7d6f48f843818efe735f07b63f1730d859ccc4d#body_text
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