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Dendrimers, Dendrigrafts, and Molecular Brushes: Synthesis, Experimental and Theoretical Studies, and Applications

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Macromolecules".

Deadline for manuscript submissions: closed (10 June 2023) | Viewed by 7057

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Prof. Dr. Igor Neelov

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Institute of Bioengineering, ITMO University, Kronverksky Pr. 49, bldg. A, 197101 Saint Petersburg, Russia
Interests: dendrimers; polymers; peptides; molecular dynamics
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Dear Colleagues,

In the early 1980s, the first lysine dendrimers were synthesized (Denkewalter, R. G.; Kolc, J.; Lukasavage, W. J., U.S. Patent 4289872, Sept 15, 1981), and in 1982 the first article was published on the properties of these dendrimers (S.M. Aharoni, С.R. Crosby, E.K. Walsh, Macromolecules 1982, 15, 1093).

Our Special Issue commemorates the 40th anniversary of this first article on lysine dendrimers.

We would like to include papers of those who have made a significant contribution to the development of synthesis methods, computer simulations, and investigations into the properties and applications of lysine and peptide dendrimers. We would also like to see here articles of those who have made major contributions to the broad area of the synthesis, investigations and applications of PAMAM, PPI, carbosilane and other types of dendrimers as well as dendrigrafts, molecular brushes and other highly branched polymers for industrial and biomedical applications.

Both reviews and research papers are welcome for this Special Issue.

Prof. Dr. Igor Neelov
Guest Editor

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Keywords

dendrimers
dendrigrafts
molecular brushes
synthesis
theory
simulations
experiments
applications

Published Papers (5 papers)

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18 pages, 6706 KiB

Open AccessArticle

Molecular Dynamics of Lysine Dendrigrafts in Methanol–Water Mixtures

by Emil I. Fatullaev, Oleg V. Shavykin and Igor M. Neelov

Int. J. Mol. Sci. 2023, 24(4), 3063; https://doi.org/10.3390/ijms24043063 - 04 Feb 2023

Cited by 1 | Viewed by 1001

Abstract

The molecular dynamics method was used to study the structure and properties of dendrigrafts of the first and second generations in methanol–water mixtures with various volume fractions of methanol. At a small volume fraction of methanol, the size and other properties of both dendrigrafts are very similar to those in pure water. A decrease in the dielectric constant of the mixed solvent with an increase in the methanol fraction leads to the penetration of counterions into the dendrigrafts and a reduction of the effective charge. This leads to a gradual collapse of dendrigrafts: a decrease in their size, and an increase in the internal density and the number of intramolecular hydrogen bonds inside them. At the same time, the number of solvent molecules inside the dendrigraft and the number of hydrogen bonds between the dendrigraft and the solvent decrease. At small fractions of methanol in the mixture, the dominant secondary structure in both dendrigrafts is an elongated polyproline II (PPII) helix. At intermediate volume fractions of methanol, the proportion of the PPII helix decreases, while the proportion of another elongated

β

-sheet secondary structure gradually increases. However, at a high fraction of methanol, the proportion of compact

α

-helix conformations begins to increase, while the proportion of both elongated conformations decreases. Full article

(This article belongs to the Special Issue Dendrimers, Dendrigrafts, and Molecular Brushes: Synthesis, Experimental and Theoretical Studies, and Applications)

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24 pages, 4170 KiB

Open AccessArticle

Synthesis of Fluorescent, Dumbbell-Shaped Polyurethane Homo- and Heterodendrimers and Their Photophysical Properties

by Dhruba P. Poudel and Richard T. Taylor

Int. J. Mol. Sci. 2023, 24(2), 1662; https://doi.org/10.3390/ijms24021662 - 14 Jan 2023

Viewed by 1157

Abstract

Fluorescent dendrimers have wide applications in biomedical and materials science. Here, we report the synthesis of fluorescent polyurethane homodendrimers and Janus dendrimers, which often pose challenges due to the inherent reactivity of isocyanates. Polyurethane dendrons (G1–G3) were synthesized via a convergent method using a one-pot multicomponent Curtius reaction as a crucial step to establish urethane linkages. The alkyne periphery of the G1–G3 dendrons was modified by a copper catalyzed azide–alkyne click reaction (CuAAC) to form fluorescent dendrons. In the reaction of the surfaces functionalized two different dendrons with a difunctional core, a mixture of three dendrimers consisting of two homodendrimers and a Janus dendrimer were obtained. The Janus dendrimer accounted for a higher proportion in the products’ distribution, being as high as 93% for G3. The photophysical properties of Janus dendrimers showed the fluorescence resonance energy transfer (FRET) from one to the other fluorophore of the dendrimer. The FRET observation accompanied by a large Stokes shift make these dendrimers potential candidates for the detection and tracking of interactions between the biomolecules, as well as potential candidates for fluorescence imaging. Full article

(This article belongs to the Special Issue Dendrimers, Dendrigrafts, and Molecular Brushes: Synthesis, Experimental and Theoretical Studies, and Applications)

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14 pages, 3200 KiB

Open AccessArticle

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

by Nadezhda N. Sheveleva, Irina I. Tarasenko, Mikhail A. Vovk, Mariya E. Mikhailova, Igor M. Neelov and Denis A. Markelov

Int. J. Mol. Sci. 2023, 24(2), 949; https://doi.org/10.3390/ijms24020949 - 04 Jan 2023

Cited by 3 | Viewed by 1537

Abstract

In this paper we study two lysine-based peptide dendrimers with Lys-His-Arg and Lys-Arg-His repeating units and terminal lysine groups. Combination of His and Arg properties in a dendrimer could be important for biomedical applications, especially for prevention of dendrimer aggregation and for penetration of dendrimers through various cell membranes. We describe the synthesis of these dendrimers and the confirmation of their structure using 1D and 2D Nuclear Magnetic Resonance (NMR) spectroscopy. NMR spectroscopy and relaxation are used to study the structural and dynamic properties of these macromolecules and to compare them with properties of previously studied dendrimers with Lys-2Arg and Lys-2His repeating units. Our results demonstrate that both Lys-His-Arg and Lys-Arg-His dendrimers have pH sensitive conformation and dynamics. However, properties of Lys-His-Arg at normal pH are more similar to those of the more hydrophobic Lys-2His dendrimer, which has tendency towards aggregation, while the Lys-Arg-His dendrimer is more hydrophilic. Thus, the conformation with the same amino acid composition of Lys-His-Arg is more pH sensitive than Lys-Arg-His, while the presence of Arg groups undoubtedly increases its hydrophilicity compared to Lys-2His. Hence, the Lys-His-Arg dendrimer could be a more suitable (in comparison with Lys-2His and Lys-Arg-His) candidate as a pH sensitive nanocontainer for drug delivery. Full article

(This article belongs to the Special Issue Dendrimers, Dendrigrafts, and Molecular Brushes: Synthesis, Experimental and Theoretical Studies, and Applications)

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19 pages, 4139 KiB

Open AccessArticle

Effect of Ionization Degree of Poly(amidoamine) Dendrimer and 5-Fluorouracil on the Efficiency of Complex Formation—A Theoretical and Experimental Approach

by Magdalena Szota, Pawel Wolski, Cristina Carucci, Flaminia Cesare Marincola, Jacek Gurgul, Tomasz Panczyk, Andrea Salis and Barbara Jachimska

Int. J. Mol. Sci. 2023, 24(1), 819; https://doi.org/10.3390/ijms24010819 - 03 Jan 2023

Cited by 4 | Viewed by 1880

Abstract

Due to their unique structure, poly(amidoamine) (PAMAM) dendrimers can bind active ingredients in two ways: inside the structure or on their surface. The location of drug molecules significantly impacts the kinetics of active substance release and the mechanism of internalization into the cell. This study focuses on the effect of the protonation degree of the G4PAMAM dendrimer and the anticancer drug 5-fluorouracil (5FU) on the efficiency of complex formation. The most favorable conditions for constructing the G4PAMAM-5FU complex are a low degree of protonation of the dendrimer molecule with the drug simultaneously present in a deprotonated form. The fluorine components in the XPS spectra confirm the formation of the stable complex. Through SAXS and DLS methods, a decrease in the dendrimer’s molecular size resulting from protonation changes at alkaline conditions was demonstrated. The gradual closure of the dendrimer structure observed at high pH values makes it difficult for the 5FU molecules to migrate to the interior of the support structure, thereby promoting drug immobilization on the surface. The ¹H NMR and DOSY spectra indicate that electrostatic interactions determine the complex formation process. Through MD simulations, the localization profile and the number of 5FU molecules forming the complex were visualized on an atomic scale. Full article

(This article belongs to the Special Issue Dendrimers, Dendrigrafts, and Molecular Brushes: Synthesis, Experimental and Theoretical Studies, and Applications)

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11 pages, 24311 KiB

Open AccessArticle

Dendrimers with Tetraphenylmethane Moiety as a Central Core: Synthesis, a Pore Study and the Adsorption of Volatile Organic Compounds

by Zi-Ting Gu, Chung-Hao Tzeng, Hung-Jui Chien, Chun-Chi Chen and Long-Li Lai

Int. J. Mol. Sci. 2022, 23(19), 11155; https://doi.org/10.3390/ijms231911155 - 22 Sep 2022

Cited by 2 | Viewed by 1088

Abstract

Reasonable yields of two dendrimers with central tetraphenylmethane and peripheral 3,5-di-(tert-butanoylamino)benzoylpiperazine moieties are prepared. These dendrimers have a void space in the solid state so they adsorb guest molecules. Their BET values vary, depending on the H-bond interaction between the peripheral moiety and the gas molecules, and the dendritic framework that fabricates the void space is flexible. In the presence of polar gas molecules such as CO₂, the BET increases significantly and is about 4–8 times the BET under N₂. One dendrimer adsorbs cyanobenzene to a level of 436 mg/g, which, to the authors’ best knowledge, is almost equivalent to the highest reported value in the literature. Full article

(This article belongs to the Special Issue Dendrimers, Dendrigrafts, and Molecular Brushes: Synthesis, Experimental and Theoretical Studies, and Applications)

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