RIMSI - Repository of Institute for Multidisciplinary Research
University of Belgrade - Institute for Multidisciplinary Research
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrillic)
    • Serbian (Latin)
  • Login
View Item 
  •   RIMSI
  • Institut za multidisciplinarna istraživanja
  • Radovi istraživača / Researchers’ publications
  • View Item
  •   RIMSI
  • Institut za multidisciplinarna istraživanja
  • Radovi istraživača / Researchers’ publications
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex

Authorized Users Only
2021
Authors
Milovanović, Branislav
Petković, Milena
Popov, Igor
Etinski, Mihajlo
Article (Published version)
Metadata
Show full item record
Abstract
Larger Coulombic repulsion between divalent cations compared to the monovalent counterparts dictates the cation-cation distance in the central ion channel of quadruplexes. In this work, density functional theory and a continuum solvation model were employed to study bond energies of alkaline earth cations in adjacent cavities of the central ion channel. Four crystallized tetramolecular quadruplexes with various geometric constraints and structural motifs available in the Protein Data Bank were examined in order to understand how the cation binding affinities could be increased in aqueous solution. A cytosine quartet sandwiched between guanine quartets has a larger bond energy of the second alkaline earth cation in comparison with guanine and uracil quartets. Four highly conserved hydrogen-bonded water molecules in the center of the cytosine quartet are responsible for a higher electrostatic interaction with the cations in comparison with guanines' carbonyl groups. The reported findings... are valuable for the design of synthetic quadruplexes templated with divalent cations for optoelectronic applications.

Source:
Journal of Physical Chemistry B, 2021, 125, 43, 11996-12005
Publisher:
  • Amer Chemical Soc, Washington
Funding / projects:
  • VRE for regional Interdisciplinary communities in Southeast Europe and the Eastern Mediterranean (EU-675121)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200146 (University of Belgrade, Faculty of Physical Chemistry) (RS-200146)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200053 (University of Belgrade, Institute for Multidisciplinary Research) (RS-200053)
  • Qatar National Research Fund (QNRF) [NPRP11S-1126-170033]

DOI: 10.1021/acs.jpcb.1c05598

ISSN: 1520-6106

PubMed: 34694801

WoS: 000716447400020

Scopus: 2-s2.0-85118950672
[ Google Scholar ]
2
URI
http://rimsi.imsi.bg.ac.rs/handle/123456789/1499
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Institut za multidisciplinarna istraživanja
TY  - JOUR
AU  - Milovanović, Branislav
AU  - Petković, Milena
AU  - Popov, Igor
AU  - Etinski, Mihajlo
PY  - 2021
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1499
AB  - Larger Coulombic repulsion between divalent cations compared to the monovalent counterparts dictates the cation-cation distance in the central ion channel of quadruplexes. In this work, density functional theory and a continuum solvation model were employed to study bond energies of alkaline earth cations in adjacent cavities of the central ion channel. Four crystallized tetramolecular quadruplexes with various geometric constraints and structural motifs available in the Protein Data Bank were examined in order to understand how the cation binding affinities could be increased in aqueous solution. A cytosine quartet sandwiched between guanine quartets has a larger bond energy of the second alkaline earth cation in comparison with guanine and uracil quartets. Four highly conserved hydrogen-bonded water molecules in the center of the cytosine quartet are responsible for a higher electrostatic interaction with the cations in comparison with guanines' carbonyl groups. The reported findings are valuable for the design of synthetic quadruplexes templated with divalent cations for optoelectronic applications.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry B
T1  - Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex
EP  - 12005
IS  - 43
SP  - 11996
VL  - 125
DO  - 10.1021/acs.jpcb.1c05598
ER  - 
@article{
author = "Milovanović, Branislav and Petković, Milena and Popov, Igor and Etinski, Mihajlo",
year = "2021",
abstract = "Larger Coulombic repulsion between divalent cations compared to the monovalent counterparts dictates the cation-cation distance in the central ion channel of quadruplexes. In this work, density functional theory and a continuum solvation model were employed to study bond energies of alkaline earth cations in adjacent cavities of the central ion channel. Four crystallized tetramolecular quadruplexes with various geometric constraints and structural motifs available in the Protein Data Bank were examined in order to understand how the cation binding affinities could be increased in aqueous solution. A cytosine quartet sandwiched between guanine quartets has a larger bond energy of the second alkaline earth cation in comparison with guanine and uracil quartets. Four highly conserved hydrogen-bonded water molecules in the center of the cytosine quartet are responsible for a higher electrostatic interaction with the cations in comparison with guanines' carbonyl groups. The reported findings are valuable for the design of synthetic quadruplexes templated with divalent cations for optoelectronic applications.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry B",
title = "Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex",
pages = "12005-11996",
number = "43",
volume = "125",
doi = "10.1021/acs.jpcb.1c05598"
}
Milovanović, B., Petković, M., Popov, I.,& Etinski, M.. (2021). Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex. in Journal of Physical Chemistry B
Amer Chemical Soc, Washington., 125(43), 11996-12005.
https://doi.org/10.1021/acs.jpcb.1c05598
Milovanović B, Petković M, Popov I, Etinski M. Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex. in Journal of Physical Chemistry B. 2021;125(43):11996-12005.
doi:10.1021/acs.jpcb.1c05598 .
Milovanović, Branislav, Petković, Milena, Popov, Igor, Etinski, Mihajlo, "Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex" in Journal of Physical Chemistry B, 125, no. 43 (2021):11996-12005,
https://doi.org/10.1021/acs.jpcb.1c05598 . .

DSpace software copyright © 2002-2015  DuraSpace
About RIMSI | Send Feedback

OpenAIRERCUB
 

 

All of DSpaceCommunitiesAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About RIMSI | Send Feedback

OpenAIRERCUB