Open AccessPrediction 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,
Jeyaraman 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.