Indian Journal of Pure and Applied Physics

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DFT and Molecular Docking Studies of an Antiviral Drug: Molnupiravir


Affiliations
1 Department of Physics, D.D.U. Gorakhpur University, Gorakhpur 273 009, India
 

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.

Keywords

Molnupiravir; COVID-19; Glucocorticoid receptor; DFT.
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  • DFT and Molecular Docking Studies of an Antiviral Drug: Molnupiravir

Abstract Views: 83  |  PDF Views: 48

Authors

Abhinav Mishra
Department of Physics, D.D.U. Gorakhpur University, Gorakhpur 273 009, India
Dipendra Sharma
Department of Physics, D.D.U. Gorakhpur University, Gorakhpur 273 009, India
Sugriva Nath Tiwari
Department of Physics, D.D.U. Gorakhpur University, Gorakhpur 273 009, India

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.

Keywords


Molnupiravir; COVID-19; Glucocorticoid receptor; DFT.

References