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Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
Authors:Valeriy V Bezrodnyi  Sofia E Mikhtaniuk  Oleg V Shavykin  Igor M Neelov  Nadezhda N Sheveleva  Denis A Markelov
Institution:1.St. Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, Russia; (V.V.B.); (N.N.S.); (D.A.M.);2.St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, Russia;3.Tver State University, Zhelyabova St., 33, 170100 Tver, Russia
Abstract:Novel peptide dendrimer with Lys-2His repeating units was recently synthesized, studied by NMR (Molecules, 2019, 24, 2481) and tested as a nanocontainer for siRNA delivery (Int. J. Mol. Sci., 2020, 21, 3138). Histidine amino acid residues were inserted in the spacers of this dendrimer. Increase of their charge with a pH decrease turns a surface-charged dendrimer into a volume-charged one and should change all properties. In this paper, the molecular dynamics simulation method was applied to compare the properties of the dendrimer in water with explicit counterions at two different pHs (at normal pH with neutral histidines and at low pH with fully protonated histidines) in a wide interval of temperatures. We obtained that the dendrimer at low pH has essentially larger size and size fluctuations. The electrostatic properties of the dendrimers are different but they are in good agreement with the theoretical soft sphere model and practically do not depend on temperature. We have shown that the effect of pairing of side imidazole groups is much stronger in the dendrimer with neutral histidines than in the dendrimer with protonated histidines. We also demonstrated that the capacity of a nanocontainer based on this dendrimer with protonated histidines is significantly larger than that of a nanocontainer with neutral histidines.
Keywords:peptide dendrimer  pH responsive spacers  molecular dynamics simulation  histidine–  histidine pairing  nanocontainer capacity
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