Connexin 26: Molecular Dynamics Simulations of the Hemichannel Embedded Into Lipid Bilayers

ALBANO, JUAN M. R.; FACELLI, JULIO C.; FERRARO, MARTA B.; PICKHOLZ, MÓNICA

Mar del Plata

Congreso; 9no Congreso Argentino de Bioinformática y Biología Computacional; 2018

A2B2C

In this work, we study the Cx26 hemichannel embedded in a lipid membrane by themeans of extensive atomistic Molecular Dynamics simulations. Using calcium as a probe athigh concentrations we were able to sample possible binding sites. We identified specificamino acid interactions with calcium and their stability. Few of these sites were alreadysuggested in the literature in different frameworks, associated to amino acids. To the best ofour knowledge this is the first time that these sites are reported within this context. Also, supra molecular arrangements responsible for the stabilization of specific amino acid sites were described. In this direction, we explored the electrostatic network formed by GLU42, GLU47 and GLY45 shedding light to its intrinsic dynamics in relation with calcium. Our results were able to capture interesting feature of the calcium/connexon interactions. Given the relevanceof calcium in the physiopathology of conditions that affect the Cx26 hemichannel it is important to have an insight on their molecular interactions. Furthermore, since various pathologies involve the Cx26 connexon at different levels; we expect that our results could help other molecular interpretations.