@article{pr11092740,
title = {Exploring Partial Structural Disorder in Anhydrous Paraxanthine through Combined Experiment, Solid-State Computational Modelling, and Molecular Docking},
author = {Jolanta Natalia Latosińska and Magdalena Latosińska and Janez Seliger and Veselko Žagar},
url = {https://www.mdpi.com/2227-9717/11/9/2740},
doi = {10.3390/pr11092740},
issn = {2227-9717},
year = {2023},
date = {2023-09-14},
journal = {Processes},
volume = {11},
number = {9},
abstract = {Paraxanthine (PX), a major metabolite of caffeine, a protective agent against Alzheimer’s and Parkinson’s disease, and a promising drug for the treatment of post-COVID 2019 anosmia and ageusia, has been studied in the solid state and protein–ligand complex. Partial disorder in PX, caused by the methyl group at the N(7) position, has been modelled and discussed. The relationship between the unusual structural disorder and the propensity to form a specific system of non-covalent bonds was analyzed. Three 1H-14N NMR-NQR (nuclear magnetic resonance–nuclear quadrupole resonance) experimental techniques were used, namely multiple frequency sweeps, Larmor frequency scanning, and the two-frequency irradiation, followed by solid-state computational modelling (density functional theory, supplemented by quantum theory of atoms in molecules, 3D Hirshfeld surfaces, and reduced density gradient), and molecular docking approaches. New quantitative methods for estimating changes in the global pattern of interactions under the influence of rotation of the methyl group in N(7) based on the Pompeiu–Hausdorff and Bhattacharayya metrics and the Wasserstein distance have been proposed and applied. A spectrum consisting of 12 lines, indicating the presence of 4 chemically inequivalent nitrogen sites in the PX molecule, was recorded, and the lines’ assignment to particular sites was made. The influence of the methyl rotation on the eigenvalues and eigenvectors of the electric field gradient tensor, NQR parameters, and resonance line positions was modelled in the solid (GGA/RPBE, m-GGA/RSCAN) and cluster (Minnesota M062X hybrid). Three factors have been found to determine structural disorder in PX: larger crystal voids near the methyl at N(7) than at N(1) (opening the path for the disorder), hyperconjugation strongly affecting the density distribution in the five-membered ring, and the involvement of the methyl group at N(7) in many non-covalent bonds that intercept (capture) subsequent jumping protons. The Pompeiu–Hausdorff and Bhattacharayya metrics and the Wasserstein distance confirmed the changes in the distribution and strength of non-covalent interactions throughout the molecule as a result of methyl rotation. This effect is clearly visible regardless of the type of metric, and its order of magnitude is consistent with the modulation effect of the NQR spectra (experimental and calculated). Through molecular docking, it was discovered that the PX moiety in protein–ligand complexes adopt the same methyl group conformation at N(7) as in the solid state. It was found that the cooperation–competition between the C-H⋯O hydrogen bonds and C-H⋯H-C dispersion interactions is the crucial factor that impedes methyl rotation and induces structural disorder, as well as being an important factor in the formation of the protein–ligand complexes.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{molecules28083308,
title = {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},
author = {Jolanta Natalia Latosińska and Magdalena Latosińska and Janez Seliger and Veselko Žagar and Tomaž Apih and Paweł Grieb},
url = {https://www.mdpi.com/1420-3049/28/8/3308},
doi = {10.3390/molecules28083308},
issn = {1420-3049},
year = {2023},
date = {2023-04-07},
journal = {Molecules},
volume = {28},
number = {8},
abstract = {Favipiravir (6-fluoro-3-hydroxypyrazine-2-carboxamide, FPV), an active pharmaceutical component of the drug discovered and registered in March 2014 in Japan under the name Avigan, with an indication for pandemic influenza, has been studied. The study of this compound was prompted by the idea that effective processes of recognition and binding of FPV to the nucleic acid are affected predominantly by the propensity to form intra- and intermolecular interactions. Three nuclear quadrupole resonance experimental techniques, namely 1H-14N cross-relaxation, multiple frequency sweeps, and two-frequency irradiation, followed by solid-state computational modelling (density functional theory supplemented by the quantum theory of atoms in molecules, 3D Hirshfeld Surfaces, and reduced density gradient) approaches were applied. The complete NQR spectrum consisting of nine lines indicating the presence of three chemically inequivalent nitrogen sites in the FPV molecule was detected, and the assignment of lines to particular sites was performed. The description of the nearest vicinity of all three nitrogen atoms was used to characterize the nature of the intermolecular interactions from the perspective of the local single atoms and to draw some conclusions on the nature of the interactions required for effective recognition and binding. The propensity to form the electrostatic N−H···O, N−H···N, and C−H···O intermolecular hydrogen bonds competitive with two intramolecular hydrogen bonds, strong O−H···O and very weak N−H···N, closing the 5-member ring and stiffening the structure, as well as π···π and F···F dispersive interactions, were analysed in detail. The hypothesis regarding the similarity of the interaction pattern in the solid and the RNA template was verified. It was discovered that the -NH2 group in the crystal participates in intermolecular hydrogen bonds N–H···N and N–H···O, in the precatalytic state only in N–H···O, while in the active state in N–H···N and N–H···O hydrogen bonds, which is of importance to link FVP to the RNA template. Our study elucidates the binding modes of FVP (in crystal, precatalytic, and active forms) in detail and should guide the design of more potent analogues targeting SARS-CoV-2. Strong direct binding of FVP-RTP to both the active site and cofactor discovered by us suggests a possible alternative, allosteric mechanism of FVP action, which may explain the scattering of the results of clinical trials or the synergistic effect observed in combined treatment against SARS-CoV-2.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Latosińska2023,
title = {Synthesis and Crystal Structure of Adamantylated 4,5,6,7-tetrahalogeno-1H-benzimidazoles Novel Multi-Target Ligands (Potential CK2, M2 and SARS-CoV-2 Inhibitors). X-ray/DFT/QTAIM/Hirshfeld Surfaces/Molecular Docking Study },
author = {Jolanta Natalia Latosińska and Magdalena Latosińska and Andrzei Orzeszko and Jan Krzysztof Maurin },
doi = {10.3390/molecules28010147},
year = {2023},
date = {2023-01-02},
journal = {Molecules},
volume = {28},
number = {1},
pages = {147},
abstract = {A series of new congeners, 1-[2-(1-adamantyl)ethyl]-1H-benzimidazole (AB) and 1-[2-(1-adamantyl)ethyl]-4,5,6,7-tetrahalogeno-1H-benzimidazole (Hal=Cl, Br, I; tClAB, tBrAB, tIAB), have been synthesized and studied. These novel multi-target ligands combine a benzimidazole ring known to show antitumor activity and an adamantyl moiety showing anti-influenza activity. Their crystal structures were determined by X-ray, while intermolecular interactions were studied using topological Bader’s Quantum Theory of Atoms in Molecules, Hirshfeld Surfaces, CLP and PIXEL approaches. The newly synthesized compounds crystallize within two different space groups, P-1 (AB and tIAB) and P21/c (tClAB and tBrAB). A number of intramolecular hydrogen bonds, C−H⋯Hal (Hal=Cl, Br, I), were found in all halogen-containing congeners studied, but the intermolecular C−H⋯N hydrogen bond was detected only in AB and tIAB, while C−Hal⋯π only in tClAB and tBrAB. The interplay between C−H⋯N and C−H⋯Hal hydrogen bonds and a shift from the strong (C−H⋯Cl) to the very weak (C−H⋯I) attractive interactions upon Hal exchange, supplemented with Hal⋯Hal overlapping, determines the differences in the symmetry of crystalline packing and is crucial from the biological point of view. The hypothesis about the potential dual inhibitor role of the newly synthesized congeners was verified using molecular docking and the congeners were found to be pharmaceutically attractive as Human Casein Kinase 2, CK2, inhibitors, Membrane Matrix 2 Protein, M2, blockers and Severe Acute Respiratory Syndrome Coronavirus 2, SARS-CoV-2, inhibitors. The addition of adamantyl moiety seems to broaden and modify the therapeutic indices of the 4,5,6,7-tetrahalogeno-1H-benzimidazoles.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{latosinska2022,
title = {Features of synthesis of Y2Ti2O7 ceramics for the purpose of obtaining dispersion-strengthened steels},
author = {E.S. Gevorkyan and V.P. Nerubatskyi and R.V. Vovk and V.O. Chyshkala and S.V. Lytovchenko and O.M. Morozova and Jolanta Natalia Latosińska},
url = {http://przyrbwn.icm.edu.pl/APP/SPIS/a142-4.html},
doi = {10.12693/APhysPolA.142.529},
year = {2022},
date = {2022-10-17},
journal = {Acta Physica Polonica A},
volume = {142},
number = {4},
pages = {529},
abstract = {The method of electron beam heating of a mixture of yttrium and zirconium oxides for the synthesis of complex oxides has been implemented. It is established that the applied technology of melting the mixture of oxides leads to the formation of fluorite phases. It is determined that homogenization of the initial mixture of oxides should be carried out in a high-energy mill, which will reduce the temperature and duration of the synthesis of complex oxide compounds, including the desired structure of pyrochlorine. It is proposed to improve the technique of intensive thermal influence on the process of pyrochlorine synthesis by using an equiatomic alloy Y-Ti (65 wt. Y-35 wt Ti), which has been smelted using the arc melting method in an argon atmosphere. It was found that hydrogen saturation reduces the efficiency of pyrochlorine synthesis and increases the grain size, which may be associated with grain growth at the stage of hydrogen saturation.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Bogdanov2021,
title = {Electron Microscopic Study of Interdiffusion in Equiatomic Fe-Ni Composite},
author = {V.V. Bogdanov and R.V. Vovk and S.V. Dukarov and M.V. Klislitsa and S.I. Petrushenko and V.N. Sukhov and G.Ya. Khadzhai and Y.L. Goulatis and S.R. Vovk and E.S. Gevorkyan and A. Feher and P. Kollar and J. Fuzer and Jolanta Natalia Latosińska},
doi = {10.12693/APhysPolA.139.62},
year = {2021},
date = {2021-01-15},
journal = {Acta Physica Polonica A},
volume = {139},
number = {1},
pages = {62},
abstract = {The paper presents a study of interdiffusion processes in a binary Fe-Ni system (obtained by electroconsolidation of nickel and iron powders) by X-ray energy dispersive spectroscopy. Well-separated regions of almost pure iron and nickel have been discovered. The content of nickel, estimated from the concentration dependence of the interdiffusion coefficient, which determines the kinetics of the homogenization process of the electroconsolidated Fe-Ni composite sample, was ~70 at.%. The value of the interdiffusion coefficient of the electroconsolidated Fe-Ni composite is significantly higher than that of the alloy of similar composition which probably results from the effect of spark plasma sintering technology (pressure and current along the same direction during consolidation) but also from a significant contribution of diffusion with mass transfer along the particle boundaries in the composite.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}