tetano
Editor, Senior Moderator
Bioinformation. 2013 Jun 29;9(11):565-71. doi: 10.6026/97320630009565. Print 2013.
A Combinatorial approach: To design inhibitory molecules on Hemagglutinin protein of H1N1 virus (Swine Flu).
Prasad CV, Chaudhary KK, Dinkar P.
Source
Division of Applied Sciences & IRCB, Indian Institute of Information Technology, Deoghat, Jhalwa, Allahabad 211012, India.
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 HA's 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, Hydrogen bond interaction, K-means clustering, combinatorial library, virtual screening
PMID:
23888097
[PubMed]
PMCID:
PMC3717184
Free PMC Article
http://www.ncbi.nlm.nih.gov/pubmed/23888097
A Combinatorial approach: To design inhibitory molecules on Hemagglutinin protein of H1N1 virus (Swine Flu).
Prasad CV, Chaudhary KK, Dinkar P.
Source
Division of Applied Sciences & IRCB, Indian Institute of Information Technology, Deoghat, Jhalwa, Allahabad 211012, India.
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 HA's 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, Hydrogen bond interaction, K-means clustering, combinatorial library, virtual screening
PMID:
23888097
[PubMed]
PMCID:
PMC3717184
Free PMC Article
http://www.ncbi.nlm.nih.gov/pubmed/23888097