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Deciphering Molecular Mechanisms Involved in the Modulation of Human Aquaporins' Water Permeability by Zinc Cations: A Molecular Dynamics Approach.
Int J Mol Sci, 25(4).
Aquaporins (AQPs) constitute a wide family of water channels implicated in allkind of physiological processes. Zinc is the second most abundant trace elementin the human body and a few studies have highlighted regulation of AQP0 and AQP4by zinc. In the present work, we addressed the putative regulation of AQPs byzinc cations in silico through molecular dynamics simulations of human AQP0,AQP2, AQP4, and AQP5. Our results align with other scales of study and several invitro techniques, hence strengthening the reliability of this regulation by zinc.We also described two distinct putative molecular mechanisms associated with theincrease or decrease in AQPs' water permeability after zinc binding. Inassociation with other studies, our work will help deciphering the interactionnetworks existing between zinc and channel proteins.
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