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

Mohammed Ahmad | Zendy; Abhisek Dwivedy | Zendy; Richard Mariadasse | Zendy; Satish Tiwari | Zendy; Deepsikha Kar | Zendy; J. Jeyakanthan | Zendy; B.K. Biswal | Zendy

Open Access

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

Author(s) -

Mohammed Ahmad,

Abhisek Dwivedy,

Richard Mariadasse,

Satish Tiwari,

Deepsikha Kar,

J. Jeyakanthan,

B.K. Biswal

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c02096

Subject(s) - rna polymerase , rna dependent rna polymerase , rna , coronavirus , polymerase , virology , gtp' , biology , computational biology , covid-19 , medicine , gene , enzyme , genetics , biochemistry , disease , infectious disease (medical specialty)

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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