Title

Proposed lead molecules against Hemagglutinin of avian influenza virus (H₅N₁)

Authors

Tannistha Nandi^{1, *}

Affiliation

¹Department of Biotechnology, Jaypee Institute of Information Technology University, Noida (UP) 201307 India

Email

tannistha3@yahoo.com

91-120- 2400972-972

91-120-2400986; * Corresponding author

Article Type

Hypothesis

Date

received December 21, 2007; accepted January 05, 2008; published January 27, 2008

Human infection with avian influenza H5N1 is an emerging infectious disease characterized by respiratory symptoms and a high fatality rate. Hemagglutinin and neuraminidase are the two surface proteins responsible for infection by influenza virus. Till date, neuraminidase has been the major target for antiviral drugs. In the present study we chose hemagglutinin protein as it mediates the binding of the virus to target cells through sialic acid residues on the host cell-surface. Hemagglutinin of H5 avian influenza (PDB ID: 1JSN) was used as the receptor protein. Ligands were generated by structure-based de novo approach and virtual screening of ZINC database. A total of 11,104 conformers were generated and docked into the receptor binding site using ‘High Throughput Virtual Screening’. We proposed potential lead molecules against the receptor binding site of hemagglutinin based on the results obtained from in silico docking and hydrogen bond interaction between the ligand and the 1JSN protein molecule. We found sialic acid derivative 1 to be the lead molecules amongst the ligands generated by structure based de novo approach. However the molecules obtained from ZINC database were showing better docking scores as well as conserved hydrogen bond interactions. Thus we proposed ZINC00487720 and ZINC00046810 as potential lead molecules that could be used as an inhibitor to the receptor binding site of hemagglutinin. They could now be studied in vivo to validate the in silico results.

lead molecules; hemagglutinin; avian influenza virus; ligand; screening

Citation

Nandi, Bioinformation 2(6): 240-244 (2008)

Edited by

W. Cuff

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.