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24 results on '"Pashenko, Alexander E."'

2. Practical Synthetic Method for Amino Acid-Derived Diazoketones Shelf-Stable Reagents for Organic Synthesis

Author

Pendiukh, Viacheslav V., primary, Yakovleva, Hanna V., additional, Stadniy, Ivan A., additional, Pashenko, Alexander E., additional, Rusanov, Eduard B., additional, Grabovaya, Natalia V., additional, Kolotilov, Sergey V., additional, Rozhenko, Alexander B., additional, Ryabukhin, Serhiy V., additional, and Volochnyuk, Dmytro M., additional

Published
2023
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8. In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

Author

Rayevsky, Alexey V., primary, Poturai, Andrii S., additional, Kravets, Iryna O., additional, Pashenko, Alexander E., additional, Borisova, Tatiana A., additional, Tolstanova, Ganna M., additional, Volochnyuk, Dmitriy M., additional, Borysko, Petro O., additional, Vadzyuk, Olga B., additional, Alieksieieva, Diana O., additional, Zabolotna, Yuliana, additional, Klimchuk, Olga, additional, Horvath, Dragos, additional, Marcou, Gilles, additional, Ryabukhin, Sergey V., additional, and Varnek, Alexandre, additional

Published
2022
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9. Synthetic Doping of Diamondoids through Skeletal Editing

Author

Fokin, Andrey A., primary, Reshetylova, Olga K., additional, Bakhonsky, Vladyslav V., additional, Pashenko, Alexander E., additional, Kivernik, Alena, additional, Zhuk, Tatyana S., additional, Becker, Jonathan, additional, Dahl, Jeremy E. P., additional, Carlson, Robert M. K., additional, and Schreiner, Peter R., additional

Published
2022
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13. Selective α-Methylation of Ketones

Author

Frolov, Andriy I., primary, Ostapchuk, Eugeniy N., additional, Pashenko, Alexander E., additional, Chuchvera, Yaroslav O., additional, Rusanov, Eduard B., additional, Volochnyuk, Dmitriy M., additional, and Ryabukhin, Sergey V., additional

Published
2021
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15. Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

Author

Fokin, Andrey A., primary, Zhuk, Tatyana S., additional, Blomeyer, Sebastian, additional, Pérez, Cristóbal, additional, Chernish, Lesya V., additional, Pashenko, Alexander E., additional, Antony, Jens, additional, Vishnevskiy, Yury V., additional, Berger, Raphael J. F., additional, Grimme, Stefan, additional, Logemann, Christian, additional, Schnell, Melanie, additional, Mitzel, Norbert W., additional, and Schreiner, Peter R., additional

Published
2017
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16. Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

Author

Fokin, Andrey A., Zhuk, Tatyana S., Blomeyer, Sebastian, Pérez, Cristóbal, Chernish, Lesya V., Pashenko, Alexander E., Antony, Jens, Vishnevskiy, Yury V., Berger, Raphael J. F., Grimme, Stefan, Logemann, Christian, Schnell, Melanie, Mitzel, Norbert W., and Schreiner, Peter R.

Abstract

The covalent diamantyl (C28H38) and oxadiamantyl (C26H34O2) dimers are stabilized by London dispersion attractions between the dimer moieties. Their solid-state and gas-phase structures were studied using a multitechnique approach, including single-crystal X-ray diffraction (XRD), gas-phase electron diffraction (GED), a combined GED/microwave (MW) spectroscopy study, and quantum chemical calculations. The inclusion of medium-range electron correlation as well as the London dispersion energy in density functional theory is essential to reproduce the experimental geometries. The conformational dynamics computed for C26H34O2agree well with solution NMR data and help in the assignment of the gas-phase MW data to individual diastereomers. Both in the solid state and the gas phase the central C–C bond is of similar length for the diamantyl [XRD, 1.642(2) Å; GED, 1.630(5) Å] and the oxadiamantyl dimers [XRD, 1.643(1) Å; GED, 1.632(9) Å; GED+MW, 1.632(5) Å], despite the presence of two oxygen atoms. Out of a larger series of quantum chemical computations, the best match with the experimental reference data is achieved with the PBEh-3c, PBE0-D3, PBE0, B3PW91-D3, and M06-2X approaches. This is the first gas-phase confirmation that the markedly elongated C–C bond is an intrinsic feature of the molecule and that crystal packing effects have only a minor influence.

Published
2024
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19. Chiral Building Blocks Based on 1,2-Disubstituted Diamantanes.

Author

Fokin, Andrey A., Pashenko, Alexander E., Bakhonsky, Vladyslav V., Zhuk, Tatyana S., Chernish, Lesya V., Gunchenko, Pavel A., Kushko, Andrey O., Becker, Jonathan, Wende, Raffael C., and Schreine, Peter R.

Subjects
*CHIRALITY, *BROMINE, *DIAMONDOIDS, *TARTARIC acid, *LIGANDS (Chemistry)
Abstract

The reaction of 1-hydroxydiamantane with elemental bromine leads to consecutive cage opening and re-closure, thereby providing a straightforward approach to the class of previously unknown 1,2-disubstituted diamondoid derivatives. Functional group exchange gave, among others, chiral bidentate ligands 1,2-dihydroxy- and 1,2-diaminodiamantane. The latter was enantioseparated on gram scale with ee >98% through a single crystallization with (+)-tartaric acid. [ABSTRACT FROM AUTHOR]

Published
2017
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22. Oxygen-Doped Nanodiamonds: Synthesis and Functionalizations

Author

Fokin, Andrey A., primary, Zhuk, Tatyana S., additional, Pashenko, Alexander E., additional, Dral, Pavlo O., additional, Gunchenko, Pavel A., additional, Dahl, Jeremy E. P., additional, Carlson, Robert M. K., additional, Koso, Tatyana V., additional, Serafin, Michael, additional, and Schreiner, Peter R., additional

Published
2009
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23. IN SEARCH FOR SELECTIVE ACE2 BINDING CHEMICAL PROBES.

Author

Rayevsky, Alex V., Poturai, Andrii S., Kravets, Iryna O., Pashenko, Alexander E., Borisova, Tatiana A., Tolstanova, Ganna M., Volochnyuk, Dmitriy M., Borysko, Petro O., Vadzyuk, Olga B., Alieksieieva, Diana O., Zabolotna, Yuliana, Horvath, Dragos, Ryabukhin, Sergey V., and Varnek, Alexandre

Subjects
MOLECULAR probes, SARS-CoV-2, ANGIOTENSIN converting enzyme
Abstract

Drug discovery is a tedious and time-consuming task, not able to cope with emergency situations such as the latest world-wide sanitary crisis due to the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). In order to be able to react quickly to such situations, mankind should develop an arsenal of drugs and probe molecules to interact with all relevant biological targets - even before these are discovered to be key players in infectious diseases. Despite the high importance of ACE2, there are very few ACE2-binder discovery projects in comparison with its homologue ACE. Thus there is still a need of understanding of molecular mechanisms of the ACE2 (SARS-CoV-2 related or not) and monitoring the potential influence of the temporary shutdown of ACE2 on the different biological tissues and organs. One of the tools that allow to achieve such understanding are chemical probes (further - probes) - small molecules that can induce desired biological effects by means of selective binding to specific molecular targets and thus allow researchers to ask mechanistic and phenotypic questions about the target in biochemical, cell-based or animal studies. Up to now, the only report of ACE2-related probes development with experimental validation was a study describing two thiol-containing compounds, functioning as reducing agents and decreasing the binding of viral spike glycoprotein to ACE2 via allosteric modifications. However, instead of ACE2 they target spike disulfides of SARS-CoV-2, and thus cannot be used for investigation of the influence of ACE2 downregulation on the different biological processes without the presence of SARS-CoV-2 itself. Otherwise, there are rather few compounds (108, potential duplicates included -- in 2020, at the time of this study) with reported ACE2 activity in the ChEMBL database, 65 of which report thermodynamic inhibition constants Ki. Herewith, ACE2 (CHEMBL3736) is one of the least well-explored biological targets so far. In the research, new models for ACE2 receptor binding, based on QSAR and docking algorithms were developed, using XRD structural data and CHEMBL database hits as training sets. Selectivity of the potential ACE2-binding ligands towards Neprilysin (NEP) and ACE was evaluated. The Enamine screening collection (3.2 million compounds) was virtually screened according to the above models, in order to find possible ACE2-chemical probes, useful for the study of SARS-CoV2-induced neurological disorders. An enzymology inhibition assay for ACE2 was optimized, and the combined diversified set of predicted selective ACE2-binding molecules from QSAR modelling, docking and ultrafast docking was screened in vitro. The in vitro hits included two novel chemotypes suitable for further optimization. [ABSTRACT FROM AUTHOR]

Published
2022

24. Design, synthesis and biological evaluation of 2-aminopyrimidinones and their 6-aza-analogs as a new class of CK2 inhibitors.

Author

Chekanov, Maksym O., Ostrynska, Olga V., Tarnavskyi, Sergii S., Synyugin, Anatoliy R., Briukhovetska, Nadiia V., Bdzhola, Volodymyr G., Pashenko, Alexander E., Fokin, Andrey A., and Yarmoluk, Sergiy M.

Subjects
CHEMICAL synthesis, PYRIMIDINES, CASEIN kinase, CHEMICAL derivatives, IN vitro studies, ADENOSINE triphosphate
Abstract

In order to find the new potent CK2 inhibitors the 60 derivatives of 2-aminopyrimidinone and their 6-aza-substituted analogs were synthesized and tested in vitro. Among them, the most efficient inhibitor 2-hydroxy-5-[4-(4-methoxyphehyl)-6-oxo-1,6-dihydropyrimidin-2-ylamino] benzoic acid was identified (IC50 = 1.1 μM). The structure--activity relationship study of newly synthesized derivatives was carried out and their binding mode with adenosine triphosphate-acceptor site of CK2 was proposed. [ABSTRACT FROM AUTHOR]

Published
2014
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