Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses |
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| Authors: | Angelina Noviani Lee Yossa Dwi Hartono Tiedong Sun Min Li Leow Xue-wei Liu Xuri Huang Dawei Zhang |
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| Institution: | (1) Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371, Singapore;(2) State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China; |
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| Abstract: | Molecular dynamics (MD) simulations were carried out to study the behavior of human receptor molecule in the hemagglutinin
(HA) of 1918 and 2009 H1N1 influenza viruses respectively. The 2009 HA model was obtained by virtually mutating the 1918 HA
crystal structure based on A/Mexico City/MCIG01/2009(H1N1) segment 4 sequence. We found that human receptor molecule has no
binding preference between the 2009 HA and the 1918 HA. In addition, among the four sugar moieties in the human receptor molecule,
sialic acid contributes the most to the electrostatic and non-polar interaction energy during binding. Furthermore, the hydrogen
bonds between sialic acid and the surrounding residues in 1918 HA are preserved in 2009 HA. We also found that the mutated
residues contribute to a more favorable binding of hemagglutinin to the human receptor molecule. |
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