Dendrimers are macromolecules regularly branched from central core. Their repeating units have a fork-like structure usually with two (rarely with three or more) prongs. Due to this reason, the number of atoms in them doubled (or tripled) in each generation. They have spherical shape, precise size and many terminal groups capable to interact with other biological molecules (PCCP, 2016, 18, 24307; Polymer, 2017, 125, 292; Polymer, 2018, 146, 256; Pharmaceutics, 2018, 10, 129; Macromolecules, 2020, 53, 7298). Lysine dendrimers (Dendrimers in Biomedical Applications, RSC, 2013, 99; Polym.Sci, Ser. C., 2013, 55, 154; PCCP 2015, 17, 3214; Langmuir, 2018, 34, 1613) and peptide dendrimers (Sci. Rep. 2018, 8, 8916; Polymers, 2020,12(8), 1657) were used as carriers for drug and gene delivery (Int. J. Mol. Sci. 2020, 21, 3138; Bioorg.Chem., 2020, 95, 103504) as well as for many other biomedical applications. We performed here synthesis, characterization and computer simulation of two novel peptide dendrimers with the same AlaLys core, Lys2Arg, Lys2Lys or Lys2His repeating units and charged terminal Lys aminoacid residues. Temperature dependences of equilibrium characteristics and orientational relaxation times of terminal, main chain and side CH2-N groups in the temperature interval T=283K-343 K were studied. It was demonstrated that size and density distribution of these dendrimers almost do not depend on temperature. Temperature dependences of relaxation times and spin-lattice relaxation time T1H of CH2-N groups of all dendrimers were calculated and it was shown that they are very close to experimental results obtained for these dendrimers by NMR (RSC Adv. 2019, 9, 18018; Molecules, 24, 2019, 2481). This work was supported by RSCF grant 19-13-00087. All calculations were perfomed using computer facilities of SPbSU and MSU Supercomputer Centers.

Synthesis, computer simulation and NMR study of novel peptide dendrimers with arginine and histidine spacers designed for drug and gene delivery

ACS Spring Meeting 2021

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