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2020 ; 20
(ä): 100392
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Structure-based drug designing towards the identification of potential anti-viral
for COVID-19 by targeting endoribonuclease NSP15
#MMPMID32835078
Krishnan DA
; Sangeetha G
; Vajravijayan S
; Nandhagopal N
; Gunasekaran K
Inform Med Unlocked
2020[]; 20
(ä): 100392
PMID32835078
show ga
The world is facing health and economic havoc due to the Corona Virus
Disease-2019 (COVID-19) pandemic. Given the number of affected people and the
mortality rate, the virus is undoubtedly a serious threat to humanity. By analogy
with earlier reports about Severe Acute Respiratory Syndrome (SARS-CoV) and
Middle East Respiratory Syndrome (MERS-CoV) - viruses, the novel Coronavirus'
replication mechanism is likely well understood. The structure of an
endoribonuclease (NSP15) of SARS-CoV-2 was reported recently. This enzyme is
expected to play a crucial role in replication. In this work, attempts were made
to identify inhibitors of this enzyme. To achieve the goal, high throughput in
silico screening and molecular docking procedures were performed. From an Enamine
database of a billion compounds, 3978 compounds with potential antiviral activity
were selected for screening and induced fit docking that funneled down to eight
compounds with good docking score and docking energy. Detailed analysis of
non-covalent interactions at the active site and the apparent match of the
molecule with the shape of the binding pocket were assessed. All the compounds
show significant interactions for tight binding. Since all the compounds are
synthetic with favorable drug-like properties, these may be considered for
immediate optimization and downstream applications.