RESUMO
The worldwide spread of H5N1 avian influenza has raised concerns that this virus might acquire the ability to pass readily among humans and cause a pandemic.Two anti-influenza drugs currently being used to treat the infected patients are oseltamivir (Tamiflu) and zanamivir (Relenza), both of which target the neuraminidase enzyme of the virus. Reports of the emergence of drug resistance has made the development of new anti-influenza molecules a priority. Various compounds present in Stemona tuberosa a plant belonging to Stemonaceae family was tested for activity against H5N1 neuraminidase. Eight one molecules including stilbenoids, bibenzyls and various others were selected as probable compounds for lead molecules. These lead molecules were tested for toxicity tests and Lipinski rule in Pre ADMET server. Around 33 compounds cleared all these tests. Validated ligand molecules were docked against H5NI Neuraminidase active site residues using AUTODOCK 4 which showed better results in comparison with zanamivir and oseltamivir, anti- influenza drugs.
RESUMO
In this work, modelling of Neuraminidase protein of Influenza A virus (A/Himeji/1/2009(H1N1)) neuraminidase (NA) protein was done using Modeller 9V2. Modelled structure was submitted to protein model database and could be downloaded using accession number PM0075830. The modelled protein structure was subjected to In silco analysis using various bioinformatics tools. Two anti-influenza drugs currently being used to treat infected patients are oseltamivir (Tamiflu) and zanamivir (Relenza), both of which target the neuraminidase enzyme of the virus. Reports of the emergence of drug resistance make the development of new anti-influenza molecules a priority. Hence the modelled structure of H1NI Neuraminidase could be very useful for in silico analysis of potential neuraminidase inhibitors.