Gepants against SARS COV-2 Main Protease

Authors

  • I.V. Ferrari Industrial Engineering, University of Rome Tor Vergata, Rome, Italy
  • M. Di Mario Dept. Chemical Science and Technologies, Tor Vergata, Rome, Italy
  • R. Narducci Dept. Industrial Engineering, Tor Vergata, Rome, Italy
  • P. Patrizio Dept. Medicine- Dimed, University, Padua, Italy

Keywords:

AutoDock Vina, PyRx, CGRPR

Abstract

in the present in Silico work, we focused on “Gepants", used for the treatment of Migraine, as a potential target of SARS-COV-2 Main Protease, using Molecular Docking Analysis. From Autodock Vina and Autodock 4 results, we found out Zavegepant (as knownVazegepant), which has significant binding energy and excellent affinity against SARS-COV-2 Main pro. Indeed, it has shown a high Binding Energy score, of about -11.43 kcal mol -1, and an excellent estimation of Inhibitory constant Ki 4.19 nM.

 

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Published

2021-12-31

How to Cite

[1]
I. Ferrari, M. D. Mario, R. Narducci, and P. Patrizio, “Gepants against SARS COV-2 Main Protease”, Int. J. Sci. Res. Comp. Sci. Eng., vol. 9, no. 6, pp. 90–93, Dec. 2021.

Issue

Vol. 9 No. 6 (2021): December

Section

Research Article

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