Lysine Dendrigraft Nanocontainers. Influence of Topology on Their Size and Internal Structure

Overview

Journal Pharmaceutics

Publisher MDPI

Date 2018 Aug 15

PMID 30104488

Citations 7

Authors

Boris Okrugin

Maxim Ilyash

Denis Markelov

Igor Neelov

Affiliations

Soon will be listed here.

Abstract

Poly-l-ysine dendrigrafts are promising systems for biomedical applications due to their biodegradability, biocompatibility, and similarity to dendrimers. There are many papers about the use of dendrigrafts as nanocontainers for drug delivery. At the same time, the number of studies about their physical properties is limited, and computer simulations of dendrigrafts are almost absent. This paper presents the results of a systematic molecular dynamics simulation study of third-generation lysine dendrigrafts with different topologies. The size and internal structures of the dendrigrafts were calculated. We discovered that the size of dendrigrafts of the same molecular weight depends on their topology. The shape of all studied dendrigrafts is close to spherical. Density profile of dendrigrafts depends on their topology.

Citing Articles

Dendritic Polymers in Tissue Engineering: Contributions of PAMAM, PPI PEG and PEI to Injury Restoration and Bioactive Scaffold Evolution.

Arkas M, Vardavoulias M, Kythreoti G, Giannakoudakis D Pharmaceutics. 2023; 15(2).

PMID: 36839847 PMC: 9966633. DOI: 10.3390/pharmaceutics15020524.

Molecular Dynamics of Lysine Dendrigrafts in Methanol-Water Mixtures.

Fatullaev E, Shavykin O, Neelov I Int J Mol Sci. 2023; 24(4).

PMID: 36834474 PMC: 9963150. DOI: 10.3390/ijms24043063.

Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling.

Shavykin O, Mikhtaniuk S, Fatullaev E, Neelov I, Leermakers F, Brito M Int J Mol Sci. 2023; 24(3).

PMID: 36768408 PMC: 9916814. DOI: 10.3390/ijms24032078.

NMR Studies of Two Lysine Based Dendrimers with Insertion of Similar Histidine-Arginine and Arginine-Histidine Spacers Having Different Properties for Application in Drug Delivery.

Sheveleva N, Tarasenko I, Vovk M, Mikhailova M, Neelov I, Markelov D Int J Mol Sci. 2023; 24(2).

PMID: 36674466 PMC: 9866564. DOI: 10.3390/ijms24020949.

Highly Branched Polymers Based on Poly(amino acid)s for Biomedical Application.

Thompson M, Scholz C Nanomaterials (Basel). 2021; 11(5).

PMID: 33925961 PMC: 8145254. DOI: 10.3390/nano11051119.

References

Hess B, Kutzner C, van der Spoel D, Lindahl E . GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. J Chem Theory Comput. 2015; 4(3):435-47. DOI: 10.1021/ct700301q. View

Markelov D, Matveev V, Ingman P, Nikolaeva M, Lahderanta E, Shevelev V . NMR studies of carbosilane dendrimer with terminal mesogenic groups. J Phys Chem B. 2010; 114(12):4159-65. DOI: 10.1021/jp909658v. View

Lederer A, Hartmann T, Komber H . Sphere-like fourth generation pseudo-dendrimers with a hyperbranched core. Macromol Rapid Commun. 2012; 33(17):1440-4. DOI: 10.1002/marc.201200223. View

Cottet H, Martin M, Papillaud A, Souaid E, Collet H, Commeyras A . Determination of dendrigraft poly-L-lysine diffusion coefficients by taylor dispersion analysis. Biomacromolecules. 2007; 8(10):3235-43. DOI: 10.1021/bm070268j. View

Boyd B, Kaminskas L, Karellas P, Krippner G, Lessene R, Porter C . Cationic poly-L-lysine dendrimers: pharmacokinetics, biodistribution, and evidence for metabolism and bioresorption after intravenous administration to rats. Mol Pharm. 2006; 3(5):614-27. DOI: 10.1021/mp060032e. View

Gonzalez M, Abascal J . The shear viscosity of rigid water models. J Chem Phys. 2010; 132(9):096101. DOI: 10.1063/1.3330544. View

Falkovich S, Markelov D, Neelov I, Darinskii A . Are structural properties of dendrimers sensitive to the symmetry of branching? Computer simulation of lysine dendrimers. J Chem Phys. 2013; 139(6):064903. DOI: 10.1063/1.4817337. View

Darbre T, Reymond J . Peptide dendrimers as artificial enzymes, receptors, and drug-delivery agents. Acc Chem Res. 2006; 39(12):925-34. DOI: 10.1021/ar050203y. View

Shavykin O, Neelov I, Darinskii A . Is the manifestation of the local dynamics in the spin-lattice NMR relaxation in dendrimers sensitive to excluded volume interactions?. Phys Chem Chem Phys. 2016; 18(35):24307-17. DOI: 10.1039/c6cp01520d. View

10.

Venable R, Hatcher E, Guvench O, MacKerell Jr A, Pastor R . Comparing simulated and experimental translation and rotation constants: range of validity for viscosity scaling. J Phys Chem B. 2010; 114(39):12501-7. PMC: 3040444. DOI: 10.1021/jp105549s. View

11.

Francoia J, Rossi J, Monard G, Vial L . Digitizing Poly-l-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations. J Chem Inf Model. 2017; 57(9):2173-2180. DOI: 10.1021/acs.jcim.7b00258. View

12.

Neelov I, Janaszewska A, Klajnert B, Bryszewska M, Makova N, Hicks D . Molecular properties of lysine dendrimers and their interactions with Aβ-peptides and neuronal cells. Curr Med Chem. 2012; 20(1):134-43. View

13.

Markelov D, Falkovich S, Neelov I, Ilyash M, Matveev V, Lahderanta E . Molecular dynamics simulation of spin-lattice NMR relaxation in poly-L-lysine dendrimers: manifestation of the semiflexibility effect. Phys Chem Chem Phys. 2014; 17(5):3214-26. DOI: 10.1039/c4cp04825c. View

14.

Klajnert B, Janiszewska J, Urbanczyk-Lipkowska Z, Bryszewska M, Shcharbin D, Labieniec M . Biological properties of low molecular mass peptide dendrimers. Int J Pharm. 2006; 309(1-2):208-17. DOI: 10.1016/j.ijpharm.2005.10.039. View

15.

Tyssen D, Henderson S, Johnson A, Sterjovski J, Moore K, La J . Structure activity relationship of dendrimer microbicides with dual action antiviral activity. PLoS One. 2010; 5(8):e12309. PMC: 2925893. DOI: 10.1371/journal.pone.0012309. View

16.

Neelov I, Adolf D, McLeish T, Paci E . Molecular dynamics simulation of dextran extension by constant force in single molecule AFM. Biophys J. 2006; 91(10):3579-88. PMC: 1630487. DOI: 10.1529/biophysj.105.079236. View

17.

Markelov D, Polotsky A, Birshtein T . Formation of a "Hollow" Interior in the Fourth-Generation Dendrimer with Attached Oligomeric Terminal Segments. J Phys Chem B. 2014; 118(51):14961-71. DOI: 10.1021/jp509151w. View

18.

Bosman A, Janssen H, Meijer E . About Dendrimers: Structure, Physical Properties, and Applications. Chem Rev. 2002; 99(7):1665-1688. DOI: 10.1021/cr970069y. View

19.

Gajbhiye V, Palanirajan V, Tekade R, Jain N . Dendrimers as therapeutic agents: a systematic review. J Pharm Pharmacol. 2009; 61(8):989-1003. DOI: 10.1211/jpp/61.08.0002. View

20.

Tang M, Dong H, Li Y, Ren T . Harnessing the PEG-cleavable strategy to balance cytotoxicity, intracellular release and the therapeutic effect of dendrigraft poly-l-lysine for cancer gene therapy. J Mater Chem B. 2020; 4(7):1284-1295. DOI: 10.1039/c5tb02224j. View