Albany 2019: 20th Conversation - Abstracts

category image Albany 2019
Conversation 20
June 11-15 2019
Adenine Press (2019)

A New Approach to analyze Rotavirus Transport Mechanism in Porous Media by Molecular Modelling and Molecular Dynamics methods

It has always been believed that groundwater was a safe source, due to the “naturalfilter” which takes place in porous media. However, groundwater could be polluted with microorganism or chemical products from wastewater from septic tanks or leaking sewage pipes. In most cases people drink this underground water without treatment and this could be the soure of viral gastroenteritis outbreaks in Salto city, located on the Northwestern region of Uruguay. The evaluation of groundwater pollution in Salto by means of the presence and the incidence of human gastroenteric viruses like Rotavirus A has been studied recently. Furthermore, to understand the transport mechanisms of this virus, a study of the kinetic aspects of the adsorption isotherm mechanisms by means of column assays have been performed by our group. These results showed that Rotavirus A was detected in the Salto aquifer, and similar concentrations in Salto sewer effluent were measured. The aim of this study was to understand the main molecular characteristics responsible for the Rotavirus A transport mechanism from natural soil-water systems that could affect it adsorption and inactivation in porous media. We proposed: 1) A 100 ns explicit solvent MD simulation of the crystal structure of the rhesus rotavirus VP4 sialic acid binding domain in complex with 2-O-methyl-alpha-D-N-acetyl neuraminic acid (PDBid: 1KQR) with NAMD program 2) A study of the interaction energies of solvent-protein 3) An analysis of the interactions between the VP4 virus protein with an inorganic silica membrane model by Stereed Molecular Dynamic (SMD) to explain the structural and energetic features of protein membrane association. We obtained a validated model of VP4 with the sialic acid ligand and we discussed the molecular interactions of Rotavirus A in an inorganic environment.


CSIC and National Research and Innovation Agency ANII (FMV_2_2011_1_6927 project) have supported this research.


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Elena M. Alvareda Migliaro*1,2,
Jorge Cantero2,
Fernando López Tort3
Matías Victoria3,
Margot Paulino Zunini2,
Rodney Colina3 and
Pablo A. Gamazo1

1Water Department, CENUR,
Universidad de la República,
Salto, Uruguay,
2Center for Structural Bioinformatics, DETEMA - Facultad de Química
Universidad de la República
3Virology Laboratory,
CENUR, Universidad de la República,
Salto, Uruguay

Ph: (00598) 47334816 int 105
Fx: (00598) 47322154
*Email: alvareda@fq.edu.uy,
ORCID ID: 0000-0002-6065-5741