The inhibition of glycerol permeation through aquaglyceroporin-3 induced by mercury(II): A molecular dynamics study

摘要: Mercurial compounds are known to inhibit water permeation through aquaporins (AQPs). Although in the last years some hypotheses were proposed, exact mechanism of inhibition is still an open question and even less about glycerol aquaglyceroporins. Molecular dynamics (MD) simulations human aquaporin-3 (AQP3) have been performed up 200 ns presence Hg2 + ions. For first time, we observed unbiased passage a molecule from extracellular cytosolic side. Moreover, ions covalently bound Cys40 leads collapse aromatic/arginine selectivity filter (ar/R SF), blocking both water. Interestingly, local conformational changes protein follow mercury coordination by aminoacidic donor atoms. Overall, obtained results important improve design selective AQP inhibitors for future therapeutic imaging applications.