About: Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase

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An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
Creator	Jeyakanthan, Jeyaraman Ahmad, Mohammed Biswal, Bichitra Dwivedy, Abhisek Kar, Deepsikha Mariadasse, Richard Tiwari, Satish
Source	Medline; PMC
abstract	[Image: see text] The current COVID-19 outbreak warrants the design and development of novel anti-COVID therapeutics. Using a combination of bioinformatics and computational tools, we modelled the 3D structure of the RdRp (RNA-dependent RNA polymerase) of SARS-CoV2 (severe acute respiratory syndrome coronavirus-2) and predicted its probable GTP binding pocket in the active site. GTP is crucial for the formation of the initiation complex during RNA replication. This site was computationally targeted using a number of small molecule inhibitors of the hepatitis C RNA polymerase reported previously. Further optimizations suggested a lead molecule that may prove fruitful in the development of potent inhibitors against the RdRp of SARS-CoV2.
has issue date	2020-07-14(xsd:dateTime)
bibo:doi	10.1021/acsomega.0c02096
bibo:pmid	32743211
has license	no-cc
sha1sum (hex)	b7f5ddf55f513d007959f3042476e56f76e1a5dc
schema:url	https://doi.org/10.1021/acsomega.0c02096
resource representing a document's title	Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
has PubMed Central identifier	PMC7391942
has PubMed identifier	32743211
schema:publication	ACS Omega
resource representing a document's body	covid:b7f5ddf55f513d007959f3042476e56f76e1a5dc#body_text
is schema:about of	named entity 'inhibitors' named entity 'RNA-dependent RNA Polymerase' named entity 'STRUCTURE' named entity 'DEPENDENT' named entity 'targeted' named entity 'binding pocket' named entity 'current' named entity 'amino acids' named entity 'RdRp' named entity 'correlation' named entity 'LUMO' named entity 'modelled' named entity 'RNA-dependent RNA polymerase' named entity 'This' named entity '3D structure' named entity 'active site' named entity 'computational tools' named entity 'SARS-CoV2' named entity 'hepatitis' named entity 'Small Molecule Inhibitors' named entity 'RdRp' named entity 'polymerase' named entity 'turbulence' named entity 'hERG' named entity 'molecule' named entity 'negatively charged' named entity 'metabolism' named entity 'toxicity' named entity 'HOMO' named entity 'antiviral' named entity 'barostat' named entity 'RdRp' named entity 'FIH' named entity 'lowest unoccupied molecular orbital' named entity 'small molecule inhibitors' named entity 'coding DNA' named entity 'remdesivir' named entity 'PDB' named entity 'FIH' named entity 'HOMO and LUMO' named entity 'GTP' named entity 'RNA genome' named entity 'PDB' named entity 'H-bond' named entity 'GTP' named entity 'severe acute respiratory syndrome coronavirus' named entity 'experimentally determined' named entity 'RdRp' named entity 'RdRp' named entity 'GTP' named entity 'guanosine triphosphate' named entity 'Middle East respiratory syndrome coronavirus' named entity 'molecule' named entity 'nidovirus' named entity 'amino acid residues' named entity 'GTP' named entity 'COVID-19' named entity 'RdRp' named entity 'phage' named entity 'GTP' named entity 'phage' named entity 'PDB' named entity 'force field' named entity 'polyprotein' named entity 'RdRp' named entity 'MERS-CoV' named entity 'binding site' named entity 'RNA' named entity 'broad spectrum' named entity 'small molecules' named entity 'RNA' named entity 'RNA viruses' named entity 'RdRp' named entity 'SARS-CoV' named entity 'quantum mechanical'

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