Biological and Medicinal Chemistry

Docking Adenosine Receptor Ligands to SARS-CoV2 mRNA Cap 2’-O-Methyltransferase

David Snyder William Paterson University


This is a computational study using a high resolution crystallographic structure for the SARS-CoV2 mRNA cap 2'-O-methyltransferase (nsp16) and ligands obtained from the ZINC database. Using iGEMDOCK for docking and Desmond/Schrodinger for energy minimization, we identify adenosine receptor binders that potentially bind a previously identified adenosine binding site in SARS-CoV2 nsp16 better than adenosine does, some of which may induce conformational changes in nsp16.

Version notes

Changed incorrect name for nsp16 from guanine N7 methyltransferase to 2'-O-methyltransferase


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