Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations

Biomacromolecules
Pierre AgulhonTzonka Mineva

Abstract

The complexation of (1→4) linked α-L-guluronate (G) and β-D-mannuronate (M) disaccharides with Mg(2+), Ca(2+), Sr(2+), Mn(2+), Co(2+), Cu(2+), and Zn(2+) cations have been studied with quantum chemical density functional theory (DFT)-based method. A large number of possible cation-diuronate complexes, with one and two GG or MM disaccharide units and with or without water molecules in the inner coordination shells have been considered. The computed bond distances, cation interaction energies, and molecular orbital composition analysis revealed that the complexation of the transition metal (TM) ions to the disaccharides occurs via the formation of strong coordination-covalent bonds. On the contrary, the alkaline earth cations form ionic bonds with the uronates. The unidentate binding is found to be the most favored one in the TM hydrated and water-free complexes. By removing water molecules, the bidentate chelating binding also occurs, although it is found to be energetically less favored by 1 to 1.5 eV than the unidentate one. A good correlation is obtained between the alginate affinity trend toward TM cations and the interaction energies of the TM cations in all studied complexes, which suggests that the alginate affinities are...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 30, 2004·Journal of Computational Chemistry·J Ulises Reveles, Andreas M Köster
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Feb 9, 2007·The Journal of Chemical Physics·Patrizia CalaminiciBernardo Zuniga-Gutierrez
Feb 6, 2009·The Protein Journal·Neguine Rezaii, Fariba Khodagholi
Jan 2, 2010·Carbohydrate Research·Sergios K PapageorgiouFotios K Katsaros

❮ Previous
Next ❯

Citations

Aug 8, 2013·Biomacromolecules·Hong DongJan W Andzelm
Jan 16, 2014·Food Chemistry·Juho Antti SirviöOsmo E O Hormi
May 22, 2013·Advances in Colloid and Interface Science·Wojciech Plazinski
Sep 18, 2013·The Journal of Physical Chemistry. B·Wojciech Plazinski, Mateusz Drach
Jan 16, 2016·The Journal of Physical Chemistry. B·Uyen T D HuynhAli Assifaoui
Mar 25, 2016·The Journal of Physical Chemistry. B·Chemseddine MenakbiTzonka Mineva
Nov 28, 2013·Carbohydrate Polymers·Thierry VincentEric Guibal
Jan 16, 2015·ACS Applied Materials & Interfaces·Giuseppe E GiammancoAlexis D Ostrowski
Sep 7, 2018·Soft Matter·Md Tariful Islam MredhaInsu Jeon
Jan 21, 2020·Physical Chemistry Chemical Physics : PCCP·Aline Maire du PosetAdrien Lerbret
Jul 22, 2019·Journal of Biomaterials Applications·Lilis IskandarSanjukta Deb
Sep 19, 2019·Soft Matter·Seyed Meysam Hashemnejad, Santanu Kundu
Jan 27, 2019·Bioengineering & Translational Medicine·Samson AfewerkiAli Khademhosseini
Feb 16, 2020·Journal of Materials Science. Materials in Medicine·Fabio TentorAnja Boisen
Oct 12, 2018·Journal of Molecular Modeling·Lahcène BekriMajda Sekkal Rahal
Oct 8, 2019·Journal of Materials Chemistry. B, Materials for Biology and Medicine·Satoshi FujitaShin-Ichiro Suye
Nov 18, 2018·Journal of Hazardous Materials·Loredana BrinzaMariana Neamtu
Dec 15, 2020·International Journal of Biological Macromolecules·Parsaoran SiahaanMuhamad Abdulkadir Martoprawiro
Feb 23, 2021·International Journal of Biological Macromolecules·Chuhuan HuYapeng Fang
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Brian M GentryJohn A Keith
Jun 26, 2021·Current Research in Food Science·Şerife ÜrüncüoğluVassilis Kontogiorgos
Aug 8, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Miryam Criado-GonzalezRebeca Hernández
Jun 8, 2018·Journal of Agricultural and Food Chemistry·Akbar Ali, Shakeel Ahmed

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.