Indian Journal of Pure and Applied Physics

Open Access Open Access  Restricted Access Subscription Access

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.
User
Notifications
Font Size

  • Celik S, J Mol Struct, 1277 (2023) 134895.

  • Jiménez-Alberto A, Ribas-Aparicio R M, Aparicio-Ozores G & Castelán-Vega J A, Comput Biol Chem, 88 (2020) 107325.

  • First Oral Antiviral for COVID-19, Lagevrio (Molnupiravir), Approved by MHRA. Available online: https://HYPERLINK "http://www.gov.uk/government/news/first"www.gov.uk/government/news/first-oral-antiviral-for-covid-19-lagevrio-molnupiravir-approved-by-mhra (2021).

  • Abdelnabi R, Foo C S, Kaptein S J F, Zhang X, Do T N D, Langendries L, Vangeel, L, Breuer, J, Pang J, Williams R, et al., EBio Medicine, 72 (2021) 103595.

  • Tiwari G, Chauhan M S & Sharma D, Polycycl Aromat Compd, 43 (2022) 1.

  • Tiwari G, Chauhan MS & Sharma D, Polyeycl Aromat Compd, 42 (2022) 7256.

  • Tiwari G, Sharma D, Singh N B, J Sci Ind Res (India), 79 (2020) 337.

  • Frisch M J, Trucks G W, Schlegel H B, et. al, Gaussian 16, Revision C.01, Gaussian, Inc, Wallingford CT, (2016).

  • Dennington R, Keith T A & Millam J M, GaussView, Version 6.1, Semichem Inc, Shawnee Mission, KS, (2016).

  • Grosdidier A, Zoete V & Michielin O, Nucleic Acids Res, 39 (2011) w270.

  • Pettersen E F, Goddard T D, Huang C C, Couch G S, Greenblatt D M, Meng E C & Ferrin T E, J Comput Chem, 25 (2004) 1605.

  • Pandey A K, Sharma A K, Shukla S, Mishra A, Singh V, & Dwivedi A, Int J Comput Mater Sci Eng, (2023). doi: 10.1142/S2047684123500288.

  • https://HYPERLINK http://www.rcsb.org/structure/1M2Z www.rcsb.org/structure/1M2Z.


Abstract Views: 82

PDF Views: 47




  • DFT and Molecular Docking Studies of an Antiviral Drug: Molnupiravir

Abstract Views: 82  |  PDF Views: 47

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