JEDRSKA KVADRUPOLNA
RESONANCA 14N V FARMACEVTSKIH SUBSTANCAH
Molekula 6-tiogvanina
in spekter dvojne resonance 1H-14N v trdni substanci
Kvadrupolne
resonančne frekvence 14N v molekulskem kristalu zrcalijo strukturo
molekule, porazdelitev elektronov v molekuli in intra ter intermolekularne
kemijske vezi. Z merjenjem kvadrupolnih resonančnih frekvenc 14N
lahko karakteriziramo farmacevtske substance, ugotavljamo njihovo kvaliteto,
razlikujemo med kristalnimi polimorfi iste snovi itd.
Objavljena
dela:
1. J. Seliger, V.
Žagar, 14N nuclear quadrupole resonance study of the structural
phase
transition in phenothiazine, J. Phys.: Condens. Matter 6, 6027-6033
(1994)
2. J. N.
Latosinska, J. Seliger, B. Nogaj, Electron density distribution in 2-nitro-
5-methylimidazole derivatives studied by NMR-NQR double resonance,
Magn. Res.
Chem 37, 878-880 (1999)
3. J. N. Latosinska, J. Seliger, V. Grechishkin,
J. Spychala, Studies of the
electronic structureof 4-N-cytosine
derivatives by NMR-NQR double
resonance spectroscopy, Magn. Res. Chem 37,
881-884 (1999)
4. R. Blinc, J. Seliger, A. Zidanšek, V. Žagar,
F. Milia, H. Robert, 14N nuclear
quadrupole resonance of some sulfa drugs,
Solid State Nuclear Magnetic
Resonance 30, 61-68 (2006)
5. J. Seliger, V.
Žagar, A. Zidanšek and R. Blinc,
14N nuclear quadrupole
resonance of picolinic, nicotinic, isonicotinic and dinicotinic acids , Chemical
Physics 331, 131-136 (2006)
7. J. Seliger, V. Žagar, 14N NQR
study of nicotinamide and related compounds,
Magn. Reson. Chem. 46, 58-62
(2008)
8. J.N. Latosińska , M.
Latosińska, J. Seliger, V. Žagar, Z. Kazimierczuk,
Electron density distribution
in cladribine (2-chloro-2-deoxyadenosine) – a
drug against leukemia and multiple
sclerosis – studied by multinuclear nqr
spectroscopy and dft calculations, Chem. Phys. Letters 476,
293-302 (2009)
doi:10.1016/j.cplett.2009.06.038
9. J. N. Latosinska, J. Seliger, V. Žagar, D. V.
Burchardt, Hydrogen bonding and
stacking π-π Interactions in solid
6-thioguanine and 6-mercaptopurine
(antileukemia and antineoplastic drugs)
studied by NMR-NQR double
resonance spectroscopy and density
functional theory
J.
Phys. Chem. A 113, 8781-8790 (2009)
doi: 10.1021/jp904331z
10. J. Pirnat ,
J. Lužnik, V. Jazbinšek, V. Žagar, J. Seliger, T. M. Klapötke,
Z. Trontelj, 14N NQR in the tetrazole family, Chemical Physics 364, 98–104
(2009)
11. J. N. Latosinska, M.
Latosinska, J. Seliger, V. Žagar, J. K. Maurin,
A. Orzeszko, Z. Kazimierczuk, Structural
Study of Selected Polyhalogenated
Benzimidazoles (Protein Kinase CK2
Inhibitors) by Nuclear Quadrupole
Double Resonance, X-ray, and Density
Functional Theory, J. Phys. Chem. A
114, 563–575 (2010) doi:
10.1021/jp9075492
12. Z. Lavri, J. Pirnat, J. Lu
nik, J. Seliger, V.
agar, Z. Trontelj, S. Srčič,
Application of 14N NQR to the
study of piroxicam polymorphism, J. Pharm.
Sci. 99, 4857-4865
(2010) DOI:
10.1002/jps.22186
14. J. Latosińska, M. Latosińska, M. Tomczak, J. Seliger, V. Žagar,
Supramolecular synthon pattern in solid clioquinol and cloxiquine (APIs of
antibacterial, antifungal, antiaging and antituberculosis drugs) studied by 35Cl
NQR, 1H-17O and 1H-14N NQDR and DFT/QTAIM, J. Mol. Model. 17, 1781-
1800 (2011) DOI: 10.1007/s00894-010-0876-4
15. J.N.Latosińska, J.Seliger, V.Žagar, D.V.Burchardt, A
comparative study of the
hydrogen-bonding
patterns and prototropism in solid 2-thiocytosine
(potential
antileukemic
agent) and cytosine, as studied by 1H-14N NQDR and
QTAIM/DFT, J. Mol. Model. 18, 11-26 (2012)
DOI:
10.1007/s00894-011-1021-8
16.
J. N. Latosińska, M. Latosińska , J.
Seliger, V. Žagar , J. K. Maurin ,
Z. Kazimierczuk, Nature of isomerism of solid
isothiourea salts, inhibitors of
Nitric oxide synthases, as studied by 1H–14N
nuclear quadrupole double
resonance, X-ray, and Density functional
theory/Quantum theory of atoms in
molecules, J. Phys.
Chem. A 116, 1445-1463 (2012)
DOI: 10.1021/jp210322p
17. J. N. Latosińska, M.
Latosińska, M. A. Tomczak, J. Seliger, V. Žagar,
J. K. Maurin, Conformations and
intermolecular interactions pattern in solid
chloroxylenol and triclosan (API of
anti-infective agents and drugs). A 35Cl
NQR, 1H-17O NQDR, X-ray
and DFT/QTAIM study, Magn. Reson. Chem. 50,
89 – 105 (2012) DOI: 10.1002/mrc.2799
18.
J.N. Latosińska, M. Latosińska,
J. Seliger, V. Žagar, An
innovative method
for the non-destructive identification of photodegradation products in solid
state. 1H-14N
NMR-NQR and DFT/QTAIM study of photodegradation of
nifedipine
(anti-hypertensive) to nitrosonifedipine (potental antioxidative),
Eur. J. Pharm. Sci. 47, 97-107
(2012)
DOI: http://dx.doi.org/10.1016/j.ejps.2012.05.001
19.
J. Seliger, V. Žagar, M. Latosińska,
J. N. Latosińska, Electron configuration
and hydrogen
bonding pattern in several thymine and uracil analogues
studied by 1H-14N
NQDR and DFT/QTAIM, J. Phys. Chem. B 116, 8793-8804
(2012) DOI: 10.1021/jp302659k
20.
J. Seliger, V. Žagar, Nuclear
quadrupole resonance characterization of
carbamazepine cocrystals, Solid State Nucl. Magn. Reson. 47-48,
47-52
(2012) DOI: 10.1016/j.ssnmr.2012.09.001
21.
J. Seliger, V. Žagar, T. Asaji,
NQR investigation and characterization of
cocrystals
and crystal polymorphs, Hyperfine Interactions 222, 1-13 (2013)
DOI: 10.1007/s10751-012-0665-9
22.
J. Seliger, V. Žagar, Hydrogen Bonds in Cocrystals and Salts of 2-Amino-4,6-
Dimethylpyrimidine and Carboxylic Acids Studied by NQR, J.
Phys. Chem. B
117, 6946-6956 (2013) DOI: 10.1021/jp403617e
23.
J. Seliger, V. Žagar, Crystallization of an amorphous
solid studied by nuclear
quadrupole
double resonance, Chem. Phys. 421, 44-48 (2013)
DOI: 10.1016/j.chemphys.2013.06.005
24. J.
Seliger, V. Žagar, Nuclear Quadrupole Resonance Investigation of
Hydrogen Bonding in Some Cocrystals of
2,3,5,6-Tetramethylpyrazine and
Carboxylic Acids, J. Phys. Chem. B 118,
996-1002 (2014)
DOI: 10.1021/jp412332p
25. J. Lužnik, J. Pirnat, V.
Jazbinšek, Z. Lavrič, V. Žagar, S. Srčič, J. Seliger,
Z. Trontelj, 14N Nuclear
Quadrupole Resonance Study of Polymorphism in
Famotidine, J. Pharm. Sci. 103,
2704-2709 (2014) DOI: 10.1002/jps.23956
26. J. Seliger, V. Žagar,
Hydrogen bonding and proton transfer in cocrystals of
4,4’-bipyridil and organic acids studied
by nuclear quadrupole resonance,
Phys. Chem. Chem. Phys. 16,
18141-18147 (2014)
DOI: 10.1039/C4CP02665A (prost dostop)
27.
J. N. Latosińska, M. Latosińska,
J. Seliger, V. Žagar, Z. Kazimierczuk,
An Insight Into Prototropism and Supramolecular
Motifs in Solid-State
Structure of
Allopurinol, Hypoxanthine, Xanthine and Uric Acid. A 1H-14N
NQDR Spectroscopy and Hybrid DFT/QTAIM
and Hirshfeld Surface-Based
Study J. Phys. Chem. B 118,
10837-10853 (2014) DOI: 10.1021/jp504871y
28. J. N. Latosińska, M.
Latosińska, G. Olejniczak, J. Seliger, V. Žagar, Topology
of the Interactions Pattern in
Pharmaceutically Relevant Polymorphs of
Methylxanthines (Caffeine, Theobromine
and Theophiline). Combined
Experimental (1H-14N
NQDR) and Computational (DFT and Hirshfeld –
Based) Study, J. Chem. Inf. Model. 54,
2570-2584 (2014)
DOI: 10.1021/ci5004224
29.
J. N. Latosińska, M. Latosińska,
J. Seliger, V. Žagar, D. V. Burchardt,
K. Derwich,
Unusual case of desmotropy. Combined spectroscopy (1H-14N
NQDR) and quantum chemistry (Periodic
hybrid DFT/QTAIM and Hirshfeld
surface-based) study
of solid dacarbazine (anti-neoplastic), Solid State Nucl.
Magn. Reson. 68-69, 13-24 (2015) doi:10.1016/j.ssnmr.2015.04.005
30. J. N. Latosińska, M.
Latosińska, M. Szafrański, J. Seliger, V. Žagar,
D. V. Burchardt, Impact of structural
differences in carcinopreventive agents
Indole-3-carbinol and 3,3’-
diindolylmethane on biological activity. An X-ray,
1H-14N NQDR, 13C
CP/MAS NMR, and Periodic Hybrid DFT Study
Eur. J. Pharm. Sci. 77,
141-153 (2015) doi:10.1016/j.ejps.2015.06.003
31. J.
Seliger, V. Žagar, T. Apih, A. Gregorovič, M. Latosińska, G.
Olejniczak,
J. N. Latosińska, Polymorphism and
Disorder in Natural Active Ingredients.
Topological Insights into of Two
Anhydrous Polymorphs of Caffeine:
Spectroscopic (1H-14N NMR-NQR/14N NQR)
and Solid-State Computational
Modelling (DFT/QTAIM/RDS) Study, Eur. J.
Pharm. Sci. 85, 18-30 (2016)
doi: 10.1016/j.ejps.2016.01.025
32. A. Gregorovič, T.
Apih, J. Seliger, 1H-14N Cross-Relaxation Spectrum
Analysis in Sildenafil and Sildenafil
Citrate, Solid State Nucl. Magn. Reson.
78, 16-23 (2016) doi:
10.1016/j.ssnmr.2016.05.003
33. J. N. Latosinska, M.
Latosinska, M. Szafranski, J. Seliger, V. Žagar,
Polymorphism and Thermal Stability of
Natural Active Ingredients. 3,3’-
Diindolylmethane (Chemopreventive and
Chemotherapeutic) Studied by a
Combined X-Ray, 1H – 14N
NMR-NQR, DSC and Solid-State DFT/3D
HS/QTAIM/RDS Computational Approach,
Cryst. Growth Des. 16,
4336-4348 (2016) DOI:
10.1021/acs.cgd.6b00456
34. T. Apih, V. Žagar, J.
Seliger, NMR and NQR Study of Polymorphism in
Carbamazepine, Solid State Nucl. Magn. Reson. 107, 101653 (2020)
https://doi.org/10.1016/j.ssnmr.2020.101653
35. Z. Trontelj, J. Pirnat, V.
Jazbinšek, J. Lužnik, S. Srčič, Z. Lavrič, S. Beguš,
T. Apih, V. Žagar, J. Seliger Nuclear
Quadrupole Resonance (NQR)- A
Useful Spectroscopic Tool in Pharmacy for
the Study of Polymorphism,
Crystals 10, 450 (2020)
doi:10.3390/cryst10060450
36. J. N. Latosinska, M.
Latosinska, J. Seliger, V. Žagar, T. Apih, P. Grieb,
Elucidating the Role of Noncovalent
Interactions in Favipiravir,a Drug Active
against Various Human RNA Viruses; a 1H-14N
NQDR/Periodic
DFT/QTAIM/RDS/3D Hirshfeld Surfaces Combined Study
Molecules 28, 3308 (2023).
https://doi.org/10.3390/molecules28083308
37. J. N. Latosinska, M.
Latosinska, J. Seliger, V. Žagar, Exploring Partial
Structural Disorder in Anhydrous Paraxanthine
Through Combined
Experiment, Solid-State Computational
Modelling, and Molecular Docking
Processes 11, 2740 (2023) https://doi.org/10.3390/pr11092740