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 . .

TY  - JOUR
AU  - Pejin, Boris
AU  - Savić, Aleksandar G
AU  - Petković, Milena M
AU  - Radotić, Ksenija
AU  - Mojović, Miloš
PY  - 2014
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/752
AB  - Fructooligosaccharides (FOS) are bioactive oligosaccharide fructans with beneficial health effects. Anti-hydroxyl radical activity is an important factor in the description of antioxidant capacity of any natural product. The aim of this study was to estimate in vitro anti-hydroxyl radical activity of the FOS 1-kestose and nystose by electron paramagnetic resonance spectroscopy (EPR) and fluorescence spectroscopy (FS) followed by a theoretical approach based on quantum chemistry calculations. A significant anti-hydroxyl radical potential of both compounds was observed (72% and 78% by EPR and 69% and 74% by FS, respectively), indicating the nystose to be a more active natural product. In addition, the computational results have confirmed that nystose follows the same pattern previously shown for 1-kestose, that is, that carbohydrates can react with hydroxyl radical. It is well known that FOS belong to cardioprotective nutraceuticals, so the study may be of some interest to research in heart disease.
PB  - Wiley, Hoboken
T2  - International Journal of Food Science and Technology
T1  - In vitro anti-hydroxyl radical activity of the fructooligosaccharides 1-kestose and nystose using spectroscopic and computational approaches
EP  - 1505
IS  - 6
SP  - 1500
VL  - 49
DO  - 10.1111/ijfs.12445
ER  - 

@article{
author = "Pejin, Boris and Savić, Aleksandar G and Petković, Milena M and Radotić, Ksenija and Mojović, Miloš",
year = "2014",
abstract = "Fructooligosaccharides (FOS) are bioactive oligosaccharide fructans with beneficial health effects. Anti-hydroxyl radical activity is an important factor in the description of antioxidant capacity of any natural product. The aim of this study was to estimate in vitro anti-hydroxyl radical activity of the FOS 1-kestose and nystose by electron paramagnetic resonance spectroscopy (EPR) and fluorescence spectroscopy (FS) followed by a theoretical approach based on quantum chemistry calculations. A significant anti-hydroxyl radical potential of both compounds was observed (72% and 78% by EPR and 69% and 74% by FS, respectively), indicating the nystose to be a more active natural product. In addition, the computational results have confirmed that nystose follows the same pattern previously shown for 1-kestose, that is, that carbohydrates can react with hydroxyl radical. It is well known that FOS belong to cardioprotective nutraceuticals, so the study may be of some interest to research in heart disease.",
publisher = "Wiley, Hoboken",
journal = "International Journal of Food Science and Technology",
title = "In vitro anti-hydroxyl radical activity of the fructooligosaccharides 1-kestose and nystose using spectroscopic and computational approaches",
pages = "1505-1500",
number = "6",
volume = "49",
doi = "10.1111/ijfs.12445"
}

Pejin, B., Savić, A. G., Petković, M. M., Radotić, K.,& Mojović, M.. (2014). In vitro anti-hydroxyl radical activity of the fructooligosaccharides 1-kestose and nystose using spectroscopic and computational approaches. in International Journal of Food Science and Technology
Wiley, Hoboken., 49(6), 1500-1505.
https://doi.org/10.1111/ijfs.12445

Pejin B, Savić AG, Petković MM, Radotić K, Mojović M. In vitro anti-hydroxyl radical activity of the fructooligosaccharides 1-kestose and nystose using spectroscopic and computational approaches. in International Journal of Food Science and Technology. 2014;49(6):1500-1505.
doi:10.1111/ijfs.12445 .

Pejin, Boris, Savić, Aleksandar G, Petković, Milena M, Radotić, Ksenija, Mojović, Miloš, "In vitro anti-hydroxyl radical activity of the fructooligosaccharides 1-kestose and nystose using spectroscopic and computational approaches" in International Journal of Food Science and Technology, 49, no. 6 (2014):1500-1505,
https://doi.org/10.1111/ijfs.12445 . .