Molecular mechanism of the enhanced virulence of 2009 pandemic influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study.

Journal of Molecular Modeling
Dabo PanXiaojun Yao

Abstract

D222G mutation of the hemagglutinin (HA) is of special interest because of its close association with the enhanced virulence of 2009 pandemic influenza A (H1N1) virus through the increased binding affinity to α2,3-linked sialylated glycan receptors. However, there is still a lack of detailed understanding about the molecular mechanism of this enhanced virulence. Here, molecular dynamics simulation and binding free energy calculation were performed to explore the altered glycan receptor binding mechanism of HA upon the D222G mutation by studying the interaction of one α2,3-linked sialylglycan (sequence: SIA-GAL-NAG) with the wild type and D222G mutated HA. The binding free energy calculation based on the molecular mechanics generalized Born surface area (MM-GBSA) method indicates that the D222G mutated HA has a much stronger binding affinity with the studied α2,3-linked glycan than the wild type. This is consistent with the experimental result. The increased binding free energy of D222G mutant mainly comes from the increased energy contribution of Gln223. The structural analysis proves that the altered electrostatic potential of receptor binding domain (RBD) and the increased flexibility of 220-loop are the essential reasons lea...Continue Reading

References

Dec 10, 1999·Proceedings of the National Academy of Sciences of the United States of America·L T ChongP A Kollman
Oct 4, 2005·Journal of Computational Chemistry·David A CaseRobert J Woods
Sep 13, 2007·Journal of Computational Chemistry·Karl N KirschnerRobert J Woods
May 7, 2009·Proceedings of the National Academy of Sciences of the United States of America·J Andrew McCammon
Jul 1, 2009·The New England Journal of Medicine·Rogelio Perez-PadillaUNKNOWN INER Working Group on Influenza
Jan 23, 2010·CMAJ : Canadian Medical Association Journal = Journal De L'Association Medicale Canadienne·Ryan ZarychanskiFrank Plummer
Feb 6, 2010·Clinical Genetics·F BinniP Grammatico
Mar 3, 2010·Journal of Molecular Modeling·Pia DiraufHeinrich Sticht
Mar 11, 2010·Euro Surveillance : Bulletin Européen Sur Les Maladies Transmissibles = European Communicable Disease Bulletin·A KilanderO Hungnes
Apr 16, 2010·Journal of Clinical Microbiology·Simona PuzelliUNKNOWN Campania H1N1 Task Force
Aug 24, 2010·Journal of Chemical Information and Modeling·Nadtanet NunthabootSupot Hannongbua
Oct 5, 2010·Journal of the American Chemical Society·Hsin-Yu LiaoChi-Huey Wong
Nov 20, 2010·Euro Surveillance : Bulletin Européen Sur Les Maladies Transmissibles = European Communicable Disease Bulletin·S PuzelliUNKNOWN Influnet Surveillance Group for Pandemic A(H1N1) 2009 Influenza Virus in Italy
Feb 19, 2011·Journal of Clinical Virology : the Official Publication of the Pan American Society for Clinical Virology·Paul K S ChanDavid C S Hui

❮ Previous
Next ❯

Citations

Jun 10, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Vincenzo CarboneTony Velkov
Aug 24, 2012·PloS One·Uzma Bashir AamirAlexander Klimov
Apr 24, 2010·Journal of Clinical Virology : the Official Publication of the Pan American Society for Clinical Virology·Chonticha KlungthongRichard G Jarman

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.