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Computational, Structural and Spectroscopic Studies of Macromolecules

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

Deadline for manuscript submissions: 30 August 2024 | Viewed by 475

Special Issue Editor


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Guest Editor
Department of Physics, Biophysics and Medical Physics, School of Medicine, University of Zagreb, 10000 Zagreb, Croatia
Interests: effects of added salt and ionization radiation on the structure of DNA; spectroscopic, structural and computational techniques; medical physics

Special Issue Information

Dear Colleagues,

Understanding the structure and dynamics of macromolecules is essential to clarifying the complex nature of biological systems and promoting progress in fields like molecular and materials science, medicine, and biotechnology. Since macromolecules are so complex and have a variety of functions in life forms, understanding them is a challenge for scientists working in a wide range of fields. Our understanding of macromolecular systems can be improved by combining experimental data from various spectroscopy techniques with computer models.

An updated overview of the computational, structural, and spectroscopic studies of macromolecules is intended to be provided by this Special Issue of the International Journal of Molecular Sciences, named “Computational, Structural and Spectroscopic Studies of Macromolecules”.

Dr. Sanja Dolanski Babić
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • macromolecules
  • structure DNA
  • effects on DNA
  • protein
  • carbohydrate
  • lipids
  • spectroscopic methods
  • FTIR
  • NMR
  • UV
  • CD
  • numerical methods

Published Papers (1 paper)

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Research

29 pages, 3486 KiB  
Article
Distinctive Nucleic Acid Recognition by Lysine-Embedded Phenanthridine Peptides
by Josipa Matić, Patryciusz Piotrowski, Lucija Vrban, Renata Kobetić, Robert Vianello, Ivona Jurić, Ivana Fabijanić, Margareta Pernar Kovač, Anamaria Brozovic, Ivo Piantanida, Carsten Schmuck and Marijana Radić Stojković
Int. J. Mol. Sci. 2024, 25(9), 4866; https://doi.org/10.3390/ijms25094866 - 29 Apr 2024
Viewed by 343
Abstract
Three new phenanthridine peptide derivatives (19, 22, and 23) were synthesized to explore their potential as spectrophotometric probes for DNA and RNA. UV/Vis and circular dichroism (CD) spectra, mass spectroscopy, and computational analysis confirmed the presence of intramolecular interactions [...] Read more.
Three new phenanthridine peptide derivatives (19, 22, and 23) were synthesized to explore their potential as spectrophotometric probes for DNA and RNA. UV/Vis and circular dichroism (CD) spectra, mass spectroscopy, and computational analysis confirmed the presence of intramolecular interactions in all three compounds. Computational analysis revealed that compounds alternate between bent and open conformations, highlighting the latter’s crucial influence on successful polynucleotide recognition. Substituting one glycine with lysine in two regioisomers (22, 23) resulted in stronger binding interactions with DNA and RNA than for a compound containing two glycines (19), thus emphasizing the importance of lysine. The regioisomer with lysine closer to the phenanthridine ring (23) exhibited a dual and selective fluorimetric response with non-alternating AT and ATT polynucleotides and induction of triplex formation from the AT duplex. The best binding constant (K) with a value of 2.5 × 107 M−1 was obtained for the interaction with AT and ATT polynucleotides. Furthermore, apart from distinguishing between different types of ds-DNA and ds-RNA, the same compound could recognize GC-rich DNA through distinct induced CD signals. Full article
(This article belongs to the Special Issue Computational, Structural and Spectroscopic Studies of Macromolecules)
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