Connexin Cx26 Hemichannel embedded into lipid bilayers : A Molecular Dynamics Study

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

Santiago de Chile

Congreso; QUITEL 2018; 2018

UNIVERSIDAD PONTIFICIA

In this work, we study the Cx26 hemichannel embedded in a lipid membrane by the means of extensive atomistic Molecular Dynamics simulations. Using calcium as a probe at high concentrations, we were able to sample possible binding sites, and identified specific amino acid interactions with calcium and their stability. Few of these sites have been already suggested in the literature in different frameworks, associated to amino acids. To the best of our 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 have been 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 are able to capture interesting feature of the calcium/connexon interactions. Given the relevance of 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.