Journal
CHEMICAL PHYSICS LETTERS
Volume 774, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138618
Keywords
Coronavirus; COVID-19; SARS-CoV-2; Molecular docking; Nsp10; Nsp16; Methyltransferase
Funding
- McCord Research (Iowa, USA)
- Australian Government Research Training Program Scholarship
- Australian Government
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This study aimed to identify potential small molecules inhibiting the methyltransferase activity of the SARS-CoV-2 nsp10-nsp16 heterodimer, and ultimately identified oleuropein as a potential inhibitor.
The COVID-19 pandemic caused by SARS-CoV-2 has resulted in an international health emergency. The SARSCoV-2 nsp16 is an S-adenosyl-L-methionine (SAM)-dependent methyltransferase, and with its cofactor nsp10, is responsible for RNA cap formation. This study aimed to identify small molecules binding to the SAM-binding site of the nsp10-nsp16 heterodimer for potential inhibition of methyltransferase activity. By screening a library of 300 compounds, 30 compounds were selected based on binding scores, side-effects, and availability. Following more advanced docking, six potential lead compounds were further investigated using molecular dynamics simulations. This revealed the dietary compound oleuropein as a potential methyltransferase inhibitor.
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