Comparative study of the effect of the Favipiravir drug on NEF protein (TNIP1_Human) using molecular docking method
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.