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

[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...

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Autores principales: Ahmad, Mohammed, Dwivedy, Abhisek, Mariadasse, Richard, Tiwari, Satish, Kar, Deepsikha, Jeyakanthan, Jeyaraman, Biswal, Bichitra K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7391942/
https://www.ncbi.nlm.nih.gov/pubmed/32743211
http://dx.doi.org/10.1021/acsomega.0c02096
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author Ahmad, Mohammed
Dwivedy, Abhisek
Mariadasse, Richard
Tiwari, Satish
Kar, Deepsikha
Jeyakanthan, Jeyaraman
Biswal, Bichitra K.
author_facet Ahmad, Mohammed
Dwivedy, Abhisek
Mariadasse, Richard
Tiwari, Satish
Kar, Deepsikha
Jeyakanthan, Jeyaraman
Biswal, Bichitra K.
author_sort Ahmad, Mohammed
collection PubMed
description [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.
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spelling pubmed-73919422020-07-31 Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase Ahmad, Mohammed Dwivedy, Abhisek Mariadasse, Richard Tiwari, Satish Kar, Deepsikha Jeyakanthan, Jeyaraman Biswal, Bichitra K. ACS Omega [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. American Chemical Society 2020-07-14 /pmc/articles/PMC7391942/ /pubmed/32743211 http://dx.doi.org/10.1021/acsomega.0c02096 Text en Copyright © 2020 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Ahmad, Mohammed
Dwivedy, Abhisek
Mariadasse, Richard
Tiwari, Satish
Kar, Deepsikha
Jeyakanthan, Jeyaraman
Biswal, Bichitra K.
Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
title Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
title_full Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
title_fullStr Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
title_full_unstemmed Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
title_short Prediction of Small Molecule Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus-2 RNA-dependent RNA Polymerase
title_sort prediction of small molecule inhibitors targeting the severe acute respiratory syndrome coronavirus-2 rna-dependent rna polymerase
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7391942/
https://www.ncbi.nlm.nih.gov/pubmed/32743211
http://dx.doi.org/10.1021/acsomega.0c02096
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