Docking Adenosine Receptor Ligands to SARS-CoV2 mRNA Cap Guanine-N7 Methyltransferase

David Snyder; Shweta Mehta

doi:10.26434/chemrxiv.12462080.v1

Biological and Medicinal Chemistry

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Docking Adenosine Receptor Ligands to SARS-CoV2 mRNA Cap Guanine-N7 Methyltransferase

12 June 2020, Version 1

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Abstract

This is a computational study using a high resolution crystallographic structure for the SARS-CoV2 mRNA cap guanine-N7 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.

Keywords

SARS-CoV2 mRNA cap guanine-N7 methyltransferase

nsp16

Covid-19

Adenosine receptor ligands

Docking

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