Computational analysis of the receptor binding specificity of novel influenza A/H7N9 viruses

BMC Genomics
Xinrui ZhouChee-Keong Kwoh

Abstract

Influenza viruses are undergoing continuous and rapid evolution. The fatal influenza A/H7N9 has drawn attention since the first wave of infections in March 2013, and raised more grave concerns with its increased potential to spread among humans. Experimental studies have revealed several host and virulence markers, indicating differential host binding preferences which can help estimate the potential of causing a pandemic. Here we systematically investigate the sequence pattern and structural characteristics of novel influenza A/H7N9 using computational approaches. The sequence analysis highlighted mutations in protein functional domains of influenza viruses. Molecular docking and molecular dynamics simulation revealed that the hemagglutinin (HA) of A/Taiwan/1/2017(H7N9) strain enhanced the binding with both avian and human receptor analogs, compared with the previous A/Shanghai/02/2013(H7N9) strain. The Molecular Mechanics - Poisson Boltzmann Surface Area (MM-PBSA) calculation revealed the change of residue-ligand interaction energy and detected the residues with conspicuous binding preference. The results are novel and specific to the emerging influenza A/Taiwan/1/2017(H7N9) strain compared with A/Shanghai/02/2013(H7N9). Its ...Continue Reading

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Citations

Aug 31, 2021·Frontiers in Molecular Biosciences·Edward KingRay Luo

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Datasets Mentioned

BETA
AKI82233

Methods Mentioned

BETA
glycosylation

Software Mentioned

BLAST
Beast
FluSurver
HHBlits
Molecular Mechanics - Poisson Boltzmann Surface Area ( MM - PB...
ggtree
MODEL
SITEHOUND
Quick Vina 2
GROMACS

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