• Comparative study of the effect of the Favipiravir drug on NEF protein (TNIP1_Human) using molecular docking method
  • shabnam dehghan,1,*
    1. Bachelor of Pure Chemistry, Chemistry college, Shahrood University of Technology, Iran


  • Introduction: Introduction: Favipiravir, sold under the brand name Avigan among others, is an antiviral medication used to treat influenza in Japan. It is also being studied to treat a number of other viral infections, including SARS-CoV2. Drug pyrazine carboxamide derivative.[1] NEF is one of many pathogen-expressed protein, known as virulence factors, which manipulate the host’s cellular machinery and thus allow infection, survival, or replication of the pathogen. TNIP1_Human (UniProt name).[2] In this descriptive-analytical study, we investigate the Favipiravir drug on TNIP1_Human (NEF) protein and its effect on using the molecular docking method
  • Methods: PubChem.NCBI.nlm.NIH.gov, Dragbank website, and uniprot website. From software, Chimera1.15 and PyRx were also used.This article first saved the Favipiravir drug from the site as a pdf file.We edited the target protein using Chimera1.15 software. NEF protein had three chains and, in this study, we only used the chain for another adaptation, and the rest were removed. Also, this software removed water molecules from the protein, and hydrogen molecules were removed. Then using PyRx software, we started the molecular docking in which the appropriate grid box was selected
  • Results: Result: After performing molecular docking for the Favipiravir drug, the results are shown in the table below Binding affinity (kcal/mol) :-4.3 Favipiravir Binding affinity (kcal/mol) RMSD upper bound:0 RMSD lower bound:0.0
  • Conclusion: According to Docking studies, we found that conformation of Favipiravir drug with negative binding affinity and RMSD had not to effect on NEF protein.
  • Keywords: NEF , docking , Favipiravir , pubchem , uniprot.