tetano
Editor, Senior Moderator
J Biomed Biotechnol. 2012;2012:714623. doi: 10.1155/2012/714623. Epub 2012 Oct 17.
In Silico Biology of H1N1: Molecular Modelling of Novel Receptors and Docking Studies of Inhibitors to Reveal New Insight in Flu Treatment.
Behera DK, Behera PM, Acharya L, Dixit A, Padhi P.
Source
Hi-Tech Research & Development Centre, Konark Institute of Science and Technology, Techno Park, Jatni, Bhubaneswar, Odisha, PIN-752050, India.
Abstract
Influenza is an infectious disease caused by RNA viruses of the family Orthomyxoviridae. The new influenza H1N1 viral stain has emerged by the genetic combination of genes from human, pig, and bird's H1N1 virus. The influenza virus is roughly spherical and is enveloped by a lipid membrane. There are two glycoproteins in this lipid membrane; namely, hemagglutinin (HA) which helps in attachment of the viral strain on the host cell surface and neuraminidase (NA) that is responsible for initiation of viral infection. We have developed homology models of both Hemagglutinin and Neuraminidase receptors from H1N1 strains in eastern India. The docking studies of B-Sialic acid and O-Sialic acid in the optimized and energy-minimized homology models show important H-bonding interactions with ALA142, ASP230, GLN231, GLU232, and THR141. This information can be used for structure-based and pharmacophore-based new drug design. We have also calculated ADME properties (Human Oral Absorption (HOA) and % HOA) for Oseltamivir which have been subject of debate for long.
PMID:
23125526
[PubMed - in process]
PMCID:
PMC3483830
Free full text
http://www.ncbi.nlm.nih.gov/pubmed/23125526
In Silico Biology of H1N1: Molecular Modelling of Novel Receptors and Docking Studies of Inhibitors to Reveal New Insight in Flu Treatment.
Behera DK, Behera PM, Acharya L, Dixit A, Padhi P.
Source
Hi-Tech Research & Development Centre, Konark Institute of Science and Technology, Techno Park, Jatni, Bhubaneswar, Odisha, PIN-752050, India.
Abstract
Influenza is an infectious disease caused by RNA viruses of the family Orthomyxoviridae. The new influenza H1N1 viral stain has emerged by the genetic combination of genes from human, pig, and bird's H1N1 virus. The influenza virus is roughly spherical and is enveloped by a lipid membrane. There are two glycoproteins in this lipid membrane; namely, hemagglutinin (HA) which helps in attachment of the viral strain on the host cell surface and neuraminidase (NA) that is responsible for initiation of viral infection. We have developed homology models of both Hemagglutinin and Neuraminidase receptors from H1N1 strains in eastern India. The docking studies of B-Sialic acid and O-Sialic acid in the optimized and energy-minimized homology models show important H-bonding interactions with ALA142, ASP230, GLN231, GLU232, and THR141. This information can be used for structure-based and pharmacophore-based new drug design. We have also calculated ADME properties (Human Oral Absorption (HOA) and % HOA) for Oseltamivir which have been subject of debate for long.
PMID:
23125526
[PubMed - in process]
PMCID:
PMC3483830
Free full text
http://www.ncbi.nlm.nih.gov/pubmed/23125526