Please use this identifier to cite or link to this item: http://hdl.handle.net/2067/51145
Title: New Insights into the Effect of Residue Mutations on the Rotavirus VP1 Function Using Molecular Dynamic Simulations
Authors: Abid, Nabil
Pietrucci, Daniele 
Salemi, Marco
Chillemi, Giovanni 
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING 
Issue Date: 2020
Abstract: 
Rotavirus group A remains a major cause of diarrhea in infants and young children worldwide. The permanent emergence of new genotypes puts the potential effectiveness of vaccines under serious questions. Thirteen VP1 structures with mutations mapping to the RNA entry site were analyzed using molecular dynamics simulations, and the results were combined with the experimental findings reported previously. The results revealed structural fluctuations in the protein-protein recognition sites and in the bottleneck of the RNA entry site that may affect the interaction of different proteins and delay the initiation of the viral replication, respectively. Altogether, the structural analysis of VP1 in the region crucial for the initiation of the viral replication, mainly the bottleneck site, may boost efforts to develop antivirals, as they might complement the available vaccines.
URI: http://hdl.handle.net/2067/51145
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.0c00475
Rights: CC0 1.0 Universal
Appears in Collections:A1. Articolo in rivista

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