V.P. Kukhar Institute
of Bioorganic
chemistry and
Petrochemistry
NAS of Ukraine

The main scientific direction of research is the study of new low molecular weight compounds as promising bioregulators employing in silico, in vitro and in vivo methods. The laboratory personnel are specialists in cheminformatics and medical/biological chemistry who successfully use virtual screening based on QSAR/QSTR approaches to predict the properties of new biologically active compounds. Based on the analysis of established patterns, manifold heterocyclic compounds with high antioxidant potential of antimicrobial, antiviral and anticancer activity are identified. Particular attention in the Laboratory is paid to in vivo toxicity studies, including ecotoxicity of the most promising compounds.

Vasyl Kovalishyn, Candidate of Chemical Sciences, Senior Research Fellow

https://orcid.org/0000-0002-9352-7332

Diana Hodyna, Candidate of Biological Sciences, Senior Research Fellow

https://orcid.org/0000-0001-6161-9833

Kateryna Derevianko, 1 Category Engineer

Inna Svitliisha, 1 Category Engineer

Liudmyla Brovarets, Technician

Maksym Svitliishyi, Technician

1. Hodyna D., Klipkov A., Kachaeva M., Shulha Y., Gerus I., Metelytsia L., Kovalishyn, V. In Silico Design and In Vitro Assessment of Bicyclic Trifluoromethylated Pyrroles as New Antibacterial and Antifungal Agents. Chemistry & biodiversity, 2024, vol. 21, N8, e202400638. https://doi.org/10.1002/cbdv.202400638

2. Semenyuta I., Kovalishyn V., Hodyna D., Startseva Yu., Rogalsky S., Metelytsia L. New QSTR models to evaluation of imidazolium- and pyridinium-contained ionic liquids toxicity, Computational Toxicology, 2024, vol. 30, 100309, https://doi.org/10.1016/j.comtox.2024.100309

3. Zhirnov V., Shablykin O., Chumachenko S., Kornii Y., Keith K.A., Harden E.A., Hartline C.B., James, S.H., Kobzar O., Kovalishyn V., Vovk A., Brovarets V. In vitro activity of novel 4-iminohydantoin sulfamide derivatives against human cytomegalovirus. Chem. Pap. 2024, vol. 78, N1, 133–140. https://doi.org/10.1007/s11696-023-03038-1

4. Gryniukova A., Borysko P., Myziuk I., Alieksieieva D., Hodyna D., Semenyuta I., Kovalishyn V., Metelytsia L., Rogalsky S., Tcherniuk S. Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies. Mol. Divers. 2024, vol. 28, 3817–3833. https://doi.org/10.1007/s11030-023-10779-4

5. Kovalishyn V., Severin O., Kachaeva M., Kobzar O., Keith K. A., Harden E. A., Hartline C. B., James S. H., Vovk A., Brovarets V. In Silico Design and Experimental Validation of Novel Oxazole Derivatives Against Varicella zoster virus. Molecular biotechnology, 2024, vol. 66, N4, 707–717. https://doi.org/10.1007/s12033-023-00670-w

6. Severin O.O., Kachaeva M.V., Pilyo S.G., Kovalishyn V.V., Keith K.A., Harden E.A., Hartline C.B., James S.H., Zhirnov V.V., Brovarets V.S. Synthesis, Characterization, and Study of Anti-HPV Activity and Cell Cytotoxicity of Novel 1,3-Oxazole-4Carbonitrile and 4-Sulfonylamide-5-Phenyl-1,3-Thiazole Derivatives in Vitro. Letters in Applied NanoBioScience, 2024, vol. 13, N2, 89. https://doi.org/10.33263/LIANBS132.089

7. Kovalishyn V., Severin O., Kachaeva M., Semenyuta I., Keith K. A., Harden E. A., Hartline C. B., James S. H., Metelytsia L., Brovarets V. Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus. SAR and QSAR in environmental research, 2023, vol. 34, N7, 523–541. https://doi.org/10.1080/1062936X.2023.2232992

8. Mrug G., Hodyna D., Metelytsia L., Kovalishyn V., Trokhimenko O., Bondarenko S., Kondratyuk K., Kozitskiy A., Frasinyuk M. Structure-Activity Relationship Prediction-Based Synthesis and Cytotoxicity Evaluation against the HEp-2 Laryngeal Carcinoma Cell of Isoflavone-Cytisine Mannich Bases. Chemistry & biodiversity, 2023, vol. 20, N8, e202300560. https://doi.org/10.1002/cbdv.202300560

9. Hodyna D., Kovalishyn V., Romanenko Y., Semenyuta I., Blagodatny V., Kachaeva M., Brazhko O., Metelytsia, L. Quinoline Hydrazone Derivatives as New Antibacterials Against Multidrug Resistant Strains. Chemistry & biodiversity, 2023, vol. 20, N9, e202300839. https://doi.org/10.1002/cbdv.202300839

10. Hodyna D., Kovalishyn V., Semenyuta I., Kachaeva M., Shulha Y., Bugera M., Blagodatny V., Shablykin O., Metelytsia L., Design and Biological Evaluation of 4-Iminohydantoin Sulfamides as New Anti-Acinetobacter baumannii Agents. Biointerface Research in Applied Chemistry, 2023, vol. 13, N6, 511 https://doi.org/10.33263/BRIAC136.511

11. Semenyuta I., Hodyna D., Kovalishyn V., Demydchuk B., Kachaeva M., Pilyo S., Brovarets V. Metelytsia L. Development and application of in silico models to design new antibacterial 5-amino-4-cyano-1,3-oxazoles against colistin-resistant E. coli strains. Artificial Intelligence Chemistry, 2023, vol. 1, N2, 100024. https://doi.org/10.1016/j.aichem.2023.100024

12. Startseva Y. D., Hodyna D. M., Semenyuta I. V., Tarasyuk O. P., Rogalsky S. P., Metelytsia L. O. Undecylenic acid and N,N-dibutylundecenamide as effective antibacterials against antibiotic-resistant strains. Ukrainian Biochemical Journal, 2023, vol. 95, N4, 55-63. https://doi.org/10.15407/ubj95.04.055

13. Rogalsky S., Hodyna D., Semenyuta I., Frasinyuk M., Tarasyuk O., Riabov S., Kobrina L., Tetko I., Metelytsia L. Antibacterial Activity of 1-Dodecylpyridinium Tetrafluoroborate and Its Inclusion Complex With Sulfobutyl Ether-β-Cyclodextrin Against MDR Acinetobacter baumannii Strains. Innovative Biosystems and Bioengineering, 2023, vol. 7, N4, 25-35. https://doi.org/10.20535/ibb.2023.7.4.288529

14. Hodyna D., Kovalishyn V., Kachaeva M., Shulha Y., Klipkov A., Shaitanova E., Kobzar O., Shablykin O., Metelytsia L. In Silico, In Vitro and In Vivo Study of Substituted Imidazolidinone Sulfonamides as Antibacterial Agents. Chemistry & biodiversity 2023, vol. 20, N12, e202301267. https://doi.org/10.1002/cbdv.202301267

15. Metelytsia L.O., Hodyna D.M., Semenyuta I.V., Kovalishyn V.V., Rogalsky S.P., Derevianko K.Y., Brovarets V.S., Tetko I.V. Theoretical and Experimental Studies of Phosphonium Ionic Liquids as Potential Antibacterials of MDR Acinetobacter baumannii. Antibiotics (Basel). 2022, vol. 11, N4, 491. https://doi.org/10.3390/antibiotics11040491

16. Muzychka L.V., Verves E.V., Yaremchuk I.O., Zinchenko A.M., Shishkina S.V., Semenyuta I.V., Hodyna D.M., Metelytsia L.O., Kovalishyn V., Smolii O.B. Synthesis, QSAR modeling, and molecular docking of novel fused 7-deazaxanthine derivatives as adenosine A2A receptor antagonists. Chem Biol & Drug Des. 2022, vol. 100, N6, 1025-1032, https://doi.org/10.1111/cbdd.13975

17. Rogalsky S. P., Tarasyuk O. P., Dzhuzha O. V., Hodyna D. M., Cherniavska T. V., Hubina A. V., Filonenko M. M., Metelytsia L. O. Evaluation of N,N-dibutyloleamide as a bifunctional additive for poly(vinyl chloride). Colloid and Polymer Science, 2022, vol. 300, 1405–1412. https://doi.org/10.1007/s00396-022-05038-1

18. Semenyuta I. V., Trokhimenko O. P., Dziublyk I. V., Soloviov S. O., Trokhymchuk V. V., Bororova O. L., Hodyna D. M., Smetiukh M. P., Yakovenko O. K., Metelytsia L. О. Decamethoxin virucidal activity: in vitro and in silico studies. Ukrainian Biochemical Journal, 2022, vol. 94, N3, 81-91. https://doi.org/10.15407/ubj94.03.081

19. Hodyna D., Kovalishyn V., Semenyuta I., Rogalsky S., Trokhimenko O., Gryniukova O., Metelytsia L. Ester-Functionalized Imidazolium- and Pyridinium-Based Ionic Liquids: Design, Synthesis and Cytotoxicity Evaluation. Biointerface Research in Applied Chemistry. 2022, vol. 12, N3, 2905-2957. https://doi.org/10.33263/BRIAC123.29052957

20. Hodyna D.M., Pavliuk O.V., Baran, M.M. Yevdokymenko V.O., Kovalishyn V.V., Metelytsia L.O. Isoxazole-containing sulfanilamides as new antibacterial agents: in silico study, synthesis and in vitro evaluation. Ukrainica Bioorganica Acta, 2022, vol. 17, N2, 23-30. https://doi.org/10.15407/bioorganica2022.02.023

21. Kovalishyn V., Zyabrev V., Kachaeva M., Ziabrev K., Keith K., Harden E., Hartline C., James S.H., Brovarets V. Design of new imidazole derivatives with anti-HCMV activity: QSAR modeling, synthesis and biological testing. J Comput Aided Mol Des. 2021, vol. 35, 1177–1187. https://doi.org/10.1007/s10822-021-00428-z

22. Semenyuta I.V., Trush M.M., Kovalishyn V.V., Rogalsky S.P., Hodyna D.M., Karpov P., Xia Z., Tetko I.V., Metelytsia L.O. Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR Acinetobacter baumannii and Staphylococcus aureus. International Journal of Molecular Sciences. 2021, vol. 22, N2, 563; https://doi.org/10.3390/ijms22020563

23. Metelytsia L.O., Trush M.M., Kovalishyn V.V., Hodyna D.M., Kachaeva M.V., Brovaret V.S., Pilyo S.G., Sukhoveev V.V., Tsyhankov S.A., Blagodatnyi V.M., Semenyuta I.V. 1,3-Oxazole derivatives of cytisine as potential inhibitors of glutathione reductase of Candida spp.: QSAR modeling, docking analysis and experimental study of new anti-Candida agents. Computational Biology and Chemistry. 2021, vol. 90, 107407, https://doi.org/10.1016/j.compbiolchem.2020.107407

24. Semenyuta I.V., Trush M.M., Hodyna D.M., Kachaeva M.V., Metelytsia L.O., Brovarets V.S. In vitro and in silico study of 1,3-oxazol-4-yltriphenylphosphonium salts as potential inhibitors of Candida albicans transglycosylase. Ukrainica Bioorganica Acta, 2021, vol. 16, N1, 25-33. https://doi.org/10.15407/bioorganica2021.01.025

25. Hodyna D., Kovalishyn V., Semenyuta I., Blagodatny V., Rogalsky S., Metelytsia L. In silico and in vitro Studies of Imidazolium Ionic Liquids as Effective Antibacterial Agents against Multidrug Resistant Escherichia coli Strains. Current Bioactive Compounds. 2021, vol. 17, N2, 130-144; https://doi.org/10.2174/1573407216999200422115655

26. Hodyna D. M., Kovalishyn V. V., Blagodatnyi V .M., Bondarenko S. P., Mrug G. P., Frasinyuk M. S., Metelytsia L. O. Cytisine derivatives as new anti-Escherichia coli agents: in silico and in vitro studies. Ukr. Bioorg. Acta, 2021, vol. 16, N2, 29-37. https://doi.org/10.15407/bioorganica2021.02.023

27. Trush M. M., Kovalishyn V., Hodyna D., Golovchenko O. V., Chumachenko S., Tetko I. V., Brovarets V. S., Metelytsia L. In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter Baumannii. Chem Biol & Drug Des. 2020, vol. 95, N6, 624-630; https://doi.org/10.1111/cbdd.13678

28. Metelytsia L., Hodyna D., Dobrodub I., Semenyuta I., Zavhorodnii M., Blagodatny V., Kovalishyn V., Brazhko O. Design of (quinolin-4-ylthio)carboxylic acids as new Escherichia coli DNA gyrase B inhibitors: machine learning studies, molecular docking, synthesis and biological testing. Comput. Biol. Chem. 2020, vol. 85, 107224. https://doi.org/10.1016/j.compbiolchem.2020.107224

29. Abramenko N., Kustov L., Metelytsia L., Kovalishyn V., Tetko I., Peijnenburg W. A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids. J. Hazard Mater. 2020, vol. 384, 121429 https://doi.org/10.1016/j.jhazmat.2019.121429

30. Kovalishyn V., Hodyna D., Sinenko V.O., Blagodatny V., Semenyuta I., Slivchuk S.R., Brovarets V., Poda G., Metelytsia L. Hybrid design of isonicotinic acid hydrazide derivatives: machine learning studies, synthesis and biological evaluation of their anti-tuberculosis activity. Curr. Drug. Discov. Technol. 2020, vol. 17, N3, 365-375; https://doi.org/10.2174/1570163816666190411110331

31. Kobzar O. L., Hodyna D. M., Sinenko V. O., Kovalishyn V. V., Trokhimenko O. P., Slivchuk S. R., Muzychka O. V. Bioactivity prediction and synthesis of new 3-substituted 5-thiazolylmethylene rhodanines. Reports of the National Academy of Sciences of Ukraine, 2020, vol. 5, 70 - 77. https://doi.org/10.15407/dopovidi2020.05.070

32. Metelytsia L., Trush M., Semenyuta I., Rogalsky S., Kobzar O., Kalashnikova L., Blagodatny V., Hodyna D. Ionic Liquids with Anti-Candida and Anticancer Dual Activity as Potential N-Myristoyltransferase Inhibitors. Current Bioactive Compounds, 2020, vol. 16, N 7, 1036-1041. https://doi.org/10.2174/1573407215666191007120402

33. Trush M.M., Semenyuta I.V., Hodyna D., Ocheretniuk A.D., Vdovenko S.I., Rogalsky S.P., Kalashnikova L.E., Blagodatnyi V., Kobzar O.L., Metelytsia L.O. Functionalized imidazolium-based ionic liquids: biological activity evaluation, toxicity screening, spectroscopic, and molecular docking studies. Medicinal Chemistry Research, 2020, vol. 29, 2181–2191. https://doi.org/10.1007/s00044-020-02631-3

Scientific and scientific-technical collaboration

1. Zaporizhzhia National University

2. L. Shupyk National Healthcare University of Ukraine

3. Institute of Structural Biology, Helmholtz Centre Munich, Germany

Laboratory staff (2025)

K.Yu. Derevyanko, D.M. Godyna, L.O. Metelitsa, L.S. Brovarets (bottom row), O.M. Babak, M.M. Svitliyshiy, V.V. Kovalishin (top row).

Conducting biological research by laboratory staff

Conducting biological research by laboratory staff

Conducting biological research by laboratory staff

Conducting computational studies by senior research fellow, candidate of chemical sciences V.V. Kovalishin

Defense of the dissertation for the degree of Candidate of Biological Sciences M.M. Trush, 2020.

Defense of the dissertation for the degree of Candidate of Biological Sciences D.M. Hours, 2017.

V.V. Kovalishin, L.O. Metelitsa and D.M. Godina at the Helmholtz Center, Germany, 2021.

Working trip of D.M. Hodyna and L.O. Metelitsa to the Munich Helmholtz Center, Germany, 2021 р.