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

JUAN FRANCISCO VISO; FERNANDO ZAMARREÑO; MARÍA J. AMUNDARAIN; DIEGO M.A. GUÉRIN; MARCELO D. COSTABEL

San iguel de Tucumán

Congreso; XLV Reunión Anual de la Sociedad Argentina de Biofísica.; 2016

Sociedad Argentina de Biofísica

Triatoma Virus (TrV), is an insect virus belonging to the Dicistroviridaefamily which infects several species of triatomine insects. Since theseinsects are vectors for human trypanosomiasis, commonly known asChagas disease, TrV is proposed as a biological control against thisvector. In our research we study the capsid of TrV, since viral capsidplays an intrinsic role in the process of viral infection. Particularly westudy the role played by the 5-fold symmetry axis in this process.In previous works we observed that the hydration process of the porepresent in the 5-fold symmetry axis was accomplished thanks to the presence of a magnesium ion inside the pore. In this work, we calculatedthe potential of mean forces (PMF) of a Magnesium ion traversingthe pore. To accomplish this result we used the Umbrella Samplingmethod.The results we obtained agrees well with our previous results were westudied 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 theaminoacids lining the pore. It also agrees well with the measure radiusalong the pore. Taking all in account, the obtained result agrees wellwith our hypothesis on how and why a magnesium ion could enter thepore and its relevance in the process of hydration.