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Molecules
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Molecular Recognition of Carbohydrates 2022
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Molecular Recognition of Carbohydrates 2022

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Bioorganic Chemistry".

Deadline for manuscript submissions: closed (22 September 2022) | Viewed by 2774

Special Issue Editor

Dr. Pedro M. Nieto

E-Mail Website
Guest Editor
Glycosystems Laboratory, Instituto de Investigaciones Químicas (IIQ), Centro de Investigaciones Científicas Isla de La Cartuja, CSIC and Universidad de Sevilla, Américo Vespucio, 49, 41092 Sevilla, Spain
Interests: carbohydrate chemical biology; NMR spectroscopy

Special Issue Information

Dear Colleagues,

Carbohydrates, together with structural and energetic roles, have an important function as chemical information carriers. Due to the high number of structural features that carbohydrate molecules exhibit (alfa/beta stereochemistry, branch, and multiple linkages), it is not surprising that they have been used in nature as information-carrier molecules. Indeed, based on their structure, their ability to carry information is far greater than that of other biomolecules, and they have also been used in nature as key players in molecular recognition events.

As such, knowledge of their precise chemical structure and their interactions is essential for our understanding of many vital processes.

Dr. Pedro M. Nieto
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • carbohydrate molecular recognition
  • carbohydrate–protein interactions
  • carbohydrate structure
  • NMR
  • molecular recognition of carbohydrates
  • glycomimetics
  • glycosciences
  • glyconanostructures

Published Papers (1 paper)

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Research

13 pages, 4417 KiB  
Article
Molecular Dynamics Approaches Dissect Molecular Mechanisms Underlying Methylene Blue–Glycosaminoglycan Interactions
by Martyna Maszota-Zieleniak, Ferenc Zsila and Sergey A. Samsonov
Molecules 2022, 27(9), 2654; https://doi.org/10.3390/molecules27092654 - 20 Apr 2022
Cited by 2 | Viewed by 2515
Abstract
Glycosaminoglycans (GAGs) are a class of periodic anionic linear polysaccharides involved in a number of biologically relevant processes in the extracellular matrix via interactions with various types of molecules including proteins, peptides and small organic molecules. The metachromatic dye methylene blue (MB) is [...] Read more.
Glycosaminoglycans (GAGs) are a class of periodic anionic linear polysaccharides involved in a number of biologically relevant processes in the extracellular matrix via interactions with various types of molecules including proteins, peptides and small organic molecules. The metachromatic dye methylene blue (MB) is a GAG binding agent. This molecule possesses a tricyclic, monocationic phenothiazine ring system, while the terminal methyl groups attached to the nitrogen atoms bear the most positive charges of the cation and, therefore, represent potential binding sites for negatively charged GAGs. In this study, we rigorously explored molecular mechanisms underlying these interactions for several GAG types: heparin, heparan and chondroitin sulfates. We found that GAG–MB interactions are predominantly electrostatically driven, with the particularly important role of sulfate groups. MB oligomeric stack formation was favored in the presence of GAGs. Furthermore, the impact of MB binding on the conformation of GAGs was also evaluated. The novel results allow for better quantitative analytics of GAG composition in the studied biochemical systems using MB dye as a GAG-specific marker. Our data add to the knowledge on small molecule–GAG interactions and could be potentially useful for novel developments in drug design and putative disease therapies in which GAGs are involved. Full article
(This article belongs to the Special Issue Molecular Recognition of Carbohydrates 2022)
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