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Interactions between DC-SIGN and the envelope protein from Dengue and Zika viruses: a structural perspective based on molecular dynamics and MM/GBSA analyses
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  • Daniel de Lima Neto,
  • Bruno Stein Barbosa Menechino,
  • Rodrigo Kato,
  • Helena Cristina Ferreira Franz,
  • Pedro Eduardo Almeida da Silva,
  • Marcus Corat
Daniel de Lima Neto
General-Coordination of Public Health Laboratories

Corresponding Author:[email protected]

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Bruno Stein Barbosa Menechino
University of Campinas
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Rodrigo Kato
General-Coordination of Public Health Laboratories
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Helena Cristina Ferreira Franz
General-Coordination of Public Health Laboratories
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Pedro Eduardo Almeida da Silva
General-Coordination of Public Health Laboratories
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Marcus Corat
University of Campinas
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Abstract

Zika virus (ZIKV) and Dengue Virus (DENV) share a lot of similarities, being both flaviviruses and neglected tropical diseases that cause a worldwide burden that is increasing with climate change. Studying the interactions of cell recptors and viruses is essential to further the knowledge and development of ways to prevent and control flaviviral diseases. An important interaction occurs between the envelopeof the two viruses and a protein on the surface of immune cells, called DC-SIGN. We describe this interaction in a structural comparison involving homology modeling of these proteins, guided docking based on deposited crystallography, molecular dynamics of the docked complexes and for the decomposition of interacting residues we employed an analysis of the surface area accessible by the Generalized Bourne method. The region of interest for the discussion is predominantly electropositive in the DENV envelope, but when comparing the same region in the ZIKV envelope, we can observe that there is a decrease in charges, not to the point of making the region electronegative as a whole, but enough for the surroundings of the interaction region to become neutral with electronegative trends. These results suggest better interaction of ZIKV with the DC-SIGN receptor, particularly in the CRD portion