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Title

A Combinatorial approach: To design inhibitory molecules on Hemagglutinin protein of H1N1 virus (Swine Flu)

 

Authors

Chekkara Venkata Satya Siva Prasad*, Kamal Kumar Chaudhary & Parul Dinkar

 

Affiliation

Division of Applied Sciences & IRCB, Indian Institute of Information Technology, Deoghat, Jhalwa, Allahabad 211012, India.

 

Email

shiva@iiita.ac.in; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received June 06, 2013; Accepted June 07, 2013; Published June 29, 2013

 

Abstract

The Hemagglutinin (HA) is a protein of influenza A virus. It is present on the surface of influenza A virus and it is a glycoprotein. The HA is identified as potential drug target. H1N1 thiazolides, proved to be a potent drug in the inhibition of H1N1 replication. It is also known as inhibitor of other strains of influenza A virus. Thiazolide drug represses viral HAs maturation at a level which exists just before the resistance from digestion of endoglycosidase-H and thereby it hampers, HA insertion in host membrane. Blocking the appropriate active site of hemagglutinin protein helps in the disease control. In the present work, we have generated diverse combinatorial library based ligands on known inhibitor thiazolides and they were used for virtual screening by Molegro virtual docker program. K-means clustering approach was used for finding new inhibitory molecules with more appropriate features. These resulted molecules are may be helpful in the treatment of swine flu and many other related diseases.

 

Keywords

Hemagglutinin protein, combinatorial library, virtual screening, Hydrogen bond interaction, K-means clustering.

 

Citation

Prasad et al.   Bioinformation 9(11): 565-571 (2013)

 

Edited by

P Kangueane

 

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.