Prediction of Ciclesonide Binding Site on Middle-East Respiratory Syndrome Coronavirus Nsp15 Multimer by Molecular Dynamics Simulations

19 January 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Ciclesonide, a corticosteroid, was known to inhibit the growth of Middle-east respiratory syndrome (MERS) coronavirus. However, its molecular mechanism was unknown. We tried to uncover the molecular mechanism from the molecular dynamics simulation.
SARS_CoV_2_nsp15.pdf: The preprint document.
nsp15-mers-supp.zip: Supplemental data including binding poses and parameter files for the simulation.

Keywords

MERS virus
SARS-CoV-2
Nsp15 endoribonuclease
Molecular Dynamics Simulation Study
Free-energy calculations

Supplementary materials

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