DFT and Molecular Docking Studies of an Antiviral Drug: Molnupiravir

Abstract

This paper presents computational analysis of molnupiravir, the first orally administered antiviral drug approved by MHRA for the cure of COVID-19. Molnupiravir is the derivative of N4-hydroxycytidine with a ribose residue attached to an isobutyrate ester group. Method based on DFT has been employed to establish the optimised structure, electronic and optical parameters of the drug molecule. Further, molecular docking of molnupiravir on SARS-CoV-2 protein, glucocorticoid receptor (PDB ID: 1M2Z) has been performed so as to examine the preferred affinity and binding pattern of the drug.