Research output: Contribution to journal › Article › peer-review
Data for properties of phosphoramide benzoazole oligonucleotides. / Yushin, Ivan I.; Golyshev, Victor M.; Baranovskaya, Elizaveta E. et al.
In: Data in Brief, Vol. 66, 112790, 06.2026.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Data for properties of phosphoramide benzoazole oligonucleotides
AU - Yushin, Ivan I.
AU - Golyshev, Victor M.
AU - Baranovskaya, Elizaveta E.
AU - Lomzov, Alexander A.
N1 - Ivan I. Yushin, Victor M. Golyshev, Elizaveta E. Baranovskaya, Alexander A. Lomzov, Data for properties of phosphoramide benzoazole oligonucleotides, Data in Brief, Volume 66, 2026, 112790, ISSN 2352-3409, https://doi.org/10.1016/j.dib.2026.112790. This study was financially supported by the Russian Science Foundation (project no. 23-14-00358, https://rscf.ru/project/23-14-00358/).
PY - 2026/6
Y1 - 2026/6
N2 - This article presents new data on the physicochemical properties of phosphoramide benzoazole oligonucleotides (PABAOs) bearing N -benzothiazole, N -benzimidazole, and N -benzoxazole phosphoramidate groups. The data include: 1) temperature series of circular dichroism and UV–Vis spectra of the native and modified duplexes; 2) data from singular value decomposition analysis of UV–Vis spectra used for pKa value determination of the phosphoramidate N -benzothiazole moiety; 3) values of thermodynamic parameters (changes in enthalpy, entropy, Gibbs free energy and melting temperature) of DNA/DNA and PABAO/DNA duplexes; 4) partial atomic charges of the phosphoramidate N -benzazole moiety; 5) structures of DNA/DNA and PABAO/DNA duplexes obtained using k-means cluster analysis of molecular dynamics trajectories. The data can be used for rational design of PABAOs as probes for various applications and in basic research. The data are associated with the manuscript “Properties of phosphoramide benzoazole oligonucleotides (PABAOs). III. Structure and hybridization efficiency of N-benzothiazole derivatives”.
AB - This article presents new data on the physicochemical properties of phosphoramide benzoazole oligonucleotides (PABAOs) bearing N -benzothiazole, N -benzimidazole, and N -benzoxazole phosphoramidate groups. The data include: 1) temperature series of circular dichroism and UV–Vis spectra of the native and modified duplexes; 2) data from singular value decomposition analysis of UV–Vis spectra used for pKa value determination of the phosphoramidate N -benzothiazole moiety; 3) values of thermodynamic parameters (changes in enthalpy, entropy, Gibbs free energy and melting temperature) of DNA/DNA and PABAO/DNA duplexes; 4) partial atomic charges of the phosphoramidate N -benzazole moiety; 5) structures of DNA/DNA and PABAO/DNA duplexes obtained using k-means cluster analysis of molecular dynamics trajectories. The data can be used for rational design of PABAOs as probes for various applications and in basic research. The data are associated with the manuscript “Properties of phosphoramide benzoazole oligonucleotides (PABAOs). III. Structure and hybridization efficiency of N-benzothiazole derivatives”.
KW - ABAO
KW - Molecular dynamics
KW - Phosphoramide benzimidazole oligonucleotides
KW - Structure
KW - Thermodynamics
KW - Фосфорамид-бензимидазольные олигонуклеотиды
KW - ФБО (ABAO)
KW - Структура
KW - Термодинамика
KW - Молекулярная динамика
UR - https://www.mendeley.com/catalogue/4afb99ca-fd70-35b7-a0c4-e5e71d9ff32b/
UR - https://www.scopus.com/pages/publications/105037080624
U2 - 10.1016/j.dib.2026.112790
DO - 10.1016/j.dib.2026.112790
M3 - Article
C2 - 42094708
VL - 66
JO - Data in Brief
JF - Data in Brief
SN - 2352-3409
M1 - 112790
ER -
ID: 85026308