Informacion suplementaria-20240202T171324Z-001.zip

In this study, we analyzed the effects of lipid composition on the permeability of aquaporin , using molecular dynamics simulations. Three different lipid environments mimics were characterized: a normal mammalian cell membrane (N), a cancerous mammalian cell membrane (C), and a lipid bilayer of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC). Results revealed that the lipid environment played a critical role in aquaporin permeability, with distinct behaviors observed in the different lipid systems. In pore length, the N and DPPC systems exhibited a homogeneity greater than C system, that showed sudden changes at around 250 ns. When studying the kinetics of water diffusion in AQP monomers, similar behavior was observed between monomer pairwise for system N. These findings highlight the significance of considering realistic lipid environments in future studies on aquaporin regulation as they can influence the protein's structure and behavior in subtle but important ways.