Potential of Mean Fores of a Mg2+ along a possible pore in the 5-fold symmetry axis of Triatoma Virus.

JUAN FRANCISCO VISO; FERNANDO ZAMARREÑO; MARÍA JULIA AMUNDARAIN; DIEGO MARCELO GUÉRIN AGUILAR; MARCELO DANIEL COSTABEL

San Miguel de Tucumán

Congreso; III Latin American Federation of Biophysical Societies; 2016

Universidad Nacional de Tucumán

Triatoma Virus (TrV), is an insect virus belonging to the Dicistroviridae family which infects several species of triatomine insects. Since these insects are vectors for human trypanosomiasis, commonly known as Chagas disease, TrV is proposed as a biological control against this vector. In our research we study the capsid of TrV, since viral capsid plays an intrinsic role in the process of viral infection. Particularly we study the role played by the 5-fold symmetry axis in this process. In previous works we observed that the hydration process of the pore present in the 5-fold symmetry axis was accomplished thanks to the presence of a magnesium ion inside the pore. In this work, we calculated the potential of mean forces (PMF) of a Magnesium ion traversing the pore. To accomplish this result we used the Umbrella Sampling method.The results we obtained agrees well with our previous results were we studied the water solvation of the pore in the presence of a Mg+2 ion, as well as under different mutations that changed the properties of the aminoacids lining the pore. It also agrees well with the measure radius along the pore. Taking all in account, the obtained result agrees well with our hypothesis on how and why a magnesium ion could enter the pore and its relevance in the process of hydration.