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- W2900733675 abstract "Connexinophaties are a collective of diseases related to connexin channels and hemichannels. In particular many Cx26 alterations are strongly associated to human deafness. Calcium plays an important role on this structures regulation. Here, using calcium as a probe, extensive atomistic Molecular Dynamics simulations were performed on the Cx26 hemichannel embedded in a lipid bilayer. Exploring different initial conditions and calcium concentration, simulation reached ∼4 μs. Several analysis were carried out in order to reveal the calcium distribution and localization, such as electron density profiles, density maps and distance time evolution, which is directly associated to the interaction energy. Specific amino acid interactions with calcium and their stability were capture within this context. Few of these sites such as, GLU42, GLU47, GLY45 and ASP50, were already suggested in the literature. Besides, we identified novel calcium biding sites: ASP2, ASP117, ASP159, GLU114, GLU119, GLU120 and VAL226. To the best of our knowledge, this is the first time that these sites are reported within this context. Furthermore, since various pathologies involving the Cx26 hemichannel are associated with pathogenic variants in the corresponding CJB2 gene, using ClinVar, we were able to spatially associate the 3D positions of the identified calcium binding sites within the framework of this work with reported pathogenic variants in the CJB2 gene. This study presents a first step on finding associations between molecular features and pathological variants of the Cx26 hemichannel." @default.
- W2900733675 created "2018-11-29" @default.
- W2900733675 creator A5007190695 @default.
- W2900733675 creator A5021397389 @default.
- W2900733675 creator A5031159445 @default.
- W2900733675 creator A5050843725 @default.
- W2900733675 creator A5058888357 @default.
- W2900733675 creator A5060054684 @default.
- W2900733675 date "2018-12-01" @default.
- W2900733675 modified "2023-10-16" @default.
- W2900733675 title "Calcium interactions with Cx26 hemmichannel: Spatial association between MD simulations biding sites and variant pathogenicity" @default.
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