Department 6

Department of Biomedical Research

Head of Department: Metelitsa Larisa Oleksiivna, Candidate of Biological Sciences

FIELD OF SCIENTIFIC INTERESTS

Bioorganic chemistry, chemoinformatics, medical and pharmaceutical chemistry, design of new biologically active compounds, computer modeling, molecular docking, microbiology, environmental toxicology.

Research Area: Study of in silico , in vitro and in vivo new low molecular weight compounds as promising broad-spectrum bioregulators

In silico approaches

  • High-throughput virtual screening using structural-oriented (molecular docking) and ligand-oriented (QSAR, QSPR, pharmacophore modeling) approaches to predict the physicochemical properties and biological activity of new promising compounds.
  • Predicting ADMET Properties of Compounds by Spatial Structure (3D-QSAR).
  • Investigation of ligand-receptor complexes. Methods of ComMFA (Comparative Field Analysis), MFA (Molecular Field Analysis), PLS (Partial Least Squares), Genetic Algorithms, Docking Methods (QXP / Flo, AutoDock), and Molecular Dynamics (Gromacs).
  • Development and adaptation of computer programs for analysis of chemical compounds using modern Internet technologies (http: /www.vcclab.org, Online Chemical Database with Modeling Environment - http://qspr.eu/).

Methods in vitro:

  • Assessment of qualitative and quantitative status of humoral and cellular factors of the immune system.
  • Determination of antimicrobial potential of biologically active compounds and materials.
  • Analysis of the pro / antioxidant activity of new bioregulators.
  • Cytotoxic characteristics of biologically active compounds using cell tumor cultures.

Model objects in vivo screening:

  • laboratory animals.
  • Danio rerio
  • Daphnia magna

Sphere of Interest - New biologically active compounds as effective antimicrobial agents against priority dangerous (according to WHO) bacteria and fungi:

Gram-positive and gram-negative bacteria:

-Mycobacterium tuberculosis;
- Staphylococcus aureus ;
- Escherichia coli ;
- Pseudomonas aeruginosa;
- Bacillus subtilis;
- Acinetobacter baumannii.

Yeast mushrooms:

Candida albicans;
Candida glabrata;
Candida krusei.

EXAMPLES OF SCIENTIFIC DEVELOPMENTS

1. Perspective structures of bacterial growth inhibitors

2. Perspective structures of growth inhibitors of the fungus Sandida spp.

3. Promising structures of tubulin inhibitors as effective anticancer agents

4. New thiazole derivatives as promising antituberculosis agents

5. New low-toxic 1,3-oxazol-4-yltriphenylphosphonium salts as effective antifungal disinfectants

6. Hybrid design of isonicotinic acid hydrazide derivatives: machine learning studies, synthesis and biological evaluation of their anti-tuberculosis activity

7. Design of farnesyl diphosphatase synthase inhibitors and study of their antifungal properties

8. QSAR studies of new phosphodiesterase-4 inhibitors

9. Expert system for predicting the activity of phosphodiesterase inhibitors

Department staff (2019)

Metelitsa L.O., Cand. biol. sciences, Head of department,
Kovalyshin VV, Cand. chemical. Sciences,
Semeniuta I.V., Cand. biol. Sciences
Copernic I.M., Cand. biol. of sciences,
Hodyna D.M., Cand. biol. of sciences,
Trush M.M.,
Lobko E.A.,
Derevyanko K.Yu.,
Shut O.O.,
Kalashnikov L.E.

Department staff (2019)
V.V. Kovalyshyn, K.Yu. Derev'yanko, O.O. Shut, M.M. Trush, L.O. Metelitsa, D.M. Hodyna, I.V. Semenyuta.

Department staff (2017) М.М. Trush, K.Yu. Derev'yanko, I.V. Dudnik, L.O. Metelitsa, D.M. Hour, I.V. Semenyuta.


Defense of the thesis D.M. Hodyna. Department of Biomedical Research of the Institute of Bioorganic Chemistry and Petrochemistry. V.P. Kukhar of NAS of Ukraine, 2017.

In the department theses are defended:

Diana Mykolaivna Hour - QSAR FORMATION AND ASSESSMENT OF ANTIMICROBIC ACTIVITY OF IMIDASOLIUM SALTS - 2017

The proposals and development of the dissertation were introduced into the educational process of the Department of Biomedical Engineering of NTUU “KPI them. Igor Sikorsky ».

Copernicus Irina Nikolaevna - FORECASTS AND ASSESSMENT OF ANTIMYCOTIC ACTIVITY OF NEW AZOLES AND BISPHOSPHONATES - 2014

The research results were applied in the scientific and educational processes of the Department of Acoustics and AcousticsElectronics of FEU NTUU "KPI them. Igor Sikorsky".

Scientific cooperation agreements on the principles of partnership and common interest in the field of science:

- Zaporizhzhya National University, Department of Chemistry and Laboratory of Biotechnology of Iphophologically Active Substances.
- Kyiv Polytechnic Institute. Igor Sikorsky, Department of Biomedical engineering.
- Kyiv National Medical Academy of Postgraduate Education. PL Shupyk, Department of Microbiology and Epidemiology.
- Institute of Molecular Biology and Genetics, NAS of Ukraine, Department of Genetics human.

Inventive activity in recent years:

1. Pat. №119379. Polyetherguanidine hydrochloride as an antimicrobial and fungicidal drug / Trush M.M., Metelytsya L.O. and other.

2. Pat. №118578. Polyorganosilesesquioxane with tertiary amino groups as a fungicidal substance / L. Metelitsa, D.M. and other.

Recent most important publications:

1 Kovalishin V., Kopernik I., Chumachenko S., Shablykin O., Kondratyuk K., Pil’o S., Prokopenko V., Brovarets V., Metelytsia L. QSAR Studies, Design, Synthesis and Antimicrobial Evaluation of Azole Derivatives. Computational Biology and Bioinformatics. – 2014. – V. 2(2). – P. 25-32.
2. Prokopenko V., Kovalishin V., Shevchuk M., Kopernyk I., Metelytsia L., Romanenko V., Mogilevich S., Kukhar V. Design and Synthesis of New Potent Inhibitors of Farnesyl Pyrophosphate Synthase. Current Drug Discovery Technologies. – 2014.- V.11(2). – P. 133-144.
3. Kovalishin V., Tanchuk V., Kopernyk I., Prokopenko V., Metelytsia L. Prediction of Thrombin and Factor Xa Inhibitory Activity with Associative Neural Networks. CCADD. – 2014. – V. 10(3). – P. 259-265.
4. Л.Є. Калашнікова., І.М.Коперник, І.В.Семенюта, Л.П.Голод, Д.М.Година, Л.О.Метелиця. Вплив нових потенційних фунгістатичних агентів на деякі функції клітин крові людини. Журн. орг. та фарм. хімії.- 2014.- Т.12, вип.1 (45), С. 79-82.
5. Д.М. Година, Л.О. Метелиця, В.І. Пархоменко, С.П. Рогальський. Синтез та антимікробна активність водонерозчинних іонних рідин з катіоном 1-алкіл-3-метилімідазолію. Ukrainica Bioorganica Acta. 2014. – Т. 12 №1. – С. 18-23.
6. Д.М. Година, Л.В. Кобрина, Л.Є. Калашникова, Л.О. Метелиця, С.П. Рогальський, О.П. Тарасюк, С.В. Рябов, Ю.Ю. Керча. Антимікробні властивості і токсичність імідазолієвих йонних рідин та їх комплексів з beta–циклодекстрином. Доповіді НАНУ. – 2015. – Вип. 3. – С. 107-113.
7. Н.Б.Гончаренко, В.В.Благодатний, В.В.Ковалішин, І.М.Коперник, О.П.Козаченко, В.С.Броварець, Л.О.Метелиця. Нові похідні гідразиду ізонікотинової кислоти як потенційні протитуберкульозні засоби. Ж. орг. та фарм. хімії. – 2015. – Т. 13, вип. 1 (49), с. 59-62.
8. И.Н. Коперник, Д.Н. Година, Л.А. Метелица, В.Н. Благодатный, О.В. Петренко, О.М. Царева, Н.Б. Н.Б.Выдайко. Азотсодержащие бисфосфонаты как потенциальные противохолерные средства. Research, ru 2015; 2:1291.
DOI http://dx.doi.org/10.13070/rs.ru.2.1291
9. Kovalishyn V., Poda G. Efficient variable selection batch pruning algorithm for artificial neural networks Chemometrics and Intelligent Laboratory Systems. – 2015. – V. 149. – P. 10-16.
10. Hodyna D., Kovalishyn V., Rogalsky S., Blagodatnyi V., Metelytsia L. Imidazolium Ionic Liquids as Potential Anti-Candida Inhibitors: QSAR Modeling and Experimental Studies. CurrentDrugDiscovery Technologies. – 2016. – V. 13(2). – P. 109-119.
11. Hodyna D., Kovalishyn V., Rogalsky S., Blagodatnyi V., Petko K., Metelytsia L. Antibacterial Activity of Imidazolium-Based Ionic Liquids Investigated by QSAR Modeling and Experimental Studies. Chemicalbiology&drug design. – 2016. – V. 88(3). – P. 422–433.
12. Hodyna D., Bardeau J-F., Metelytsia L., Riabov S., Kobrina L., Laptiy S., Kalashnikova L., Parkhomenko V., Tarasyuk O., Rogalsky S. Efficient antimicrobial activity and reduced toxicity of 1-dodecyl-3- methylimidazolium tetrafluoroborate ionic liquid/b-cyclodextrin complex. Chemical Engineering Journal. – 2016. – V. 284. – P. 1136–1145.
13. Semenyuta I., Kovalishyn V., Tanchuk V., Pilyo S., Zyabrev V., Blagodatnyy V., Trokhimenko O., Brovarets V., Metelytsia L. 1,3-oxazole derivatives as potential anticancer agents: computer modeling and experimental study. Computational Biology and Chemistry. – 2016. – V.65. – P. 8-15.
14. M.M. Trush, V.V. Kovalishyn, V.M. Blagodatnyi, V.S. Brovarets, S.G. Pilyo, V.M. Prokopenko, D.M. Hodyna, L. O. Metelytsia. QSAR studies and antimicrobial potentialof 1,3-thiazolylphosphonium salts. Ukr. Biochem. J., 2016, Vol. 88 (4). – P. 57-65.
doi: http://dx.doi.org/10.15407/ubj88.04.057
15. Chen G., Peijnenburg W.J.G.M., Kovalishyn V., Vijver M.G. Development of nanostructure–activity relationships assisting the nanomaterial hazard categorization for risk assessment and regulatory decision-making. RSC Advances. – 2016. – V. 6(57). – P. 52227-52235.
16. V.Kovalishyn, V.Brovarets, V.Blagodatnyi, I. Kopernyk, D. Hodyna, S.Chumachenko,
O.Shablykin, O. Kozachenko, M. Vovk, M.Barus, M. Bratenko, L. Metelytsia. QSAR studies, synthesis and antibacterial assessment of new inhibitors against multidrug-resistant Mycobacterium tuberculosis. Current Drug Discovery Technologies. – 2017.- V. 14(1) . – P. 25-38.
17. І.В. Семенюта, В.Ю. Танчук, Є.О.Лобко, Л.О.Метелиця. Молекулярний докінг похідних 1,3-оксазолу в активному центрі тубуліну. Доповіді НАН України. – 2017. – № 1, С. 103-108.
18. Maria M. Trush, Ivan V.Semenyuta, Sergey I.Vdovenko, Sergiy P. Rogalsky, Evgeniya O. Lobko, Larisa O. Metelytsia. Synthesis, spectroscopic and molecular docking studies of imidazolium and pyridinium based ionic liquids with HSA as potential antimicrobial agents. Journal of Molecular Structure. – 2017. – V. 1137(5). – P. 692–699.
19. Protasov A., Bardeau J-F., Morozovskaya I., Boretska M., Cherniavska T., Petrus L., Tarasyuk O., Metelytsia L., Kopernyk I, Kalashnikova L, Dzhuzha O, Rogalsky S. New promising antifouling agent based on polymericbiocidepolyhexamethyleneguanidinemolybdate. EnvironToxicolChem. – 2017 – V. 36, (9). – P. 2543–2551. doi: 10.1002/etc.3782.
20. Soares A., Estevao M.S., Marques M.M.B., Kovalishyn V., A.R.S. Latino D., Aires-de-Sousa J., Ramos J., Viveiros M., Martins F. Synthesis and Biological Evaluation of Hybrid 1,5- and 2,5-Disubstituted Indoles as Potentially New Antitubercular Agents. Med Chem. – 2017. – V. 13(5). – P. 439-447.
21. М.А.Гуменная, И.С.Клименко, А.В.Стрюцкий, Д.М.Годына, Л.А.Метелица, А.В.Шевчук, В.В.Кравченко, В.В.Швченко. Синтез и антимикробные свойства олигомерных силсеквиоксанов, содержащих в органическом обрамлении квартернизованные атомы азота и гидроксильные группы. Полимерный журнал. – 2017. – Т.39, № 3. – N. 188-194.
22. Kovalishyn V., Abramenko N., Kopernyk I., Charochkina L., Metelytsia L., Tetko I.V., Peijnenburg W., Kustov L. Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform. Food and Chemical Toxicology. – 2018. – V. 112. – P. 507-517. DOI: 10.1016/j.fct.2017.08.008.
23. M. M. Trush, V. Kovalishyn, A. D. Ocheretniuk, L. E. Kalashnikova, V. M. Prokopenko, O. V. Holovchenko, O. L. Kobzar, V. S. Brovarets, L. O. Metelytsia. New 1, 3-oxazolylphosphonium Salts as Potential Biocides: QSAR Study, Synthesis, Antibacterial Activity and Toxicity Evaluation. Letters in Drug Design & Discovery. – 2018. – 15 (12). – P. 1259-1267.
24. Diana Hodyna, Vasyl Kovalishyn, Ivan Semenyuta, Volodymyr Blagodatnyi, Sergiy Rogalsky, Larisa Metelytsia. Imidazolium ionic liquids as effective antiseptics and disinfectants against drug resistant S. aureus: In silico and in vitro studies. Computational Biology and Chemistry. – 2018. – V. 73. – P. 127–138. https://doi.org/10.1016/j.compbiolchem.2018.01.012
25. Vasyl Kovalishyn, Julie Grouleff, Ivan Semenyuta, Vitaliy O. Sinenko, Sergiy R. Slivchuk, Diana Hodyna, Volodymyr Brovarets, Volodymyr Blagodatny, Gennady Poda, Igor V. Tetko, Larysa Metelytsia. Rational design of isonicotinic acid hydrazide derivatives with anti?tubercular activity: Machine learning, molecular docking, synthesis and biological testing. Chemical Biology & Drug Design. -2018. – V. 92. – P. 1272-1278.
26. Maryna V. Kachaeva, Diana M. Hodyna, Ivan V. Semenyuta, Stepan G. Pilyo, Volodymyr M. Prokopenko, Vasyl V. Kovalishyn, Larysa O. Metelytsia, Volodymyr S. Brovarets. Design, synthesis and evaluation of novel sulfonamides as potential anticancer agents. Computational Biology and Chemistry. – 2018. – V. 74. – P. 294–303.
https://doi.org/10.1016/j.compbiolchem.2018.04.006
27. H.S. Sayiner, A.A.S. Abdalrahm, M.A. Basaran, V. Kovalishyn, F. Kandemirli, The Quantum Chemical and QSAR Studies on Acinetobacter Baumannii Oxphos Inhibitors. Medicinal Chemistry, 2018, 14 (3) , 253-268. DOI: 10.2174/1573406413666171002124408.
28. Trush M.M., Kovalishyn V., Ocheretniuk A.D., Kobzar O.L., Kachaeva M.V., Brovarets V.S., Metelytsia L.O. QSAR study of some 1,3-oxazolylphosphonium derivatives as new potent anti-Candida agents and their toxicity evaluation. Curr Drug Discov Technol. 2018, 15 (3) Apr 18. doi: 10.2174/1570163815666180418145422
29. О.О. Божко, О.Д. Качковський, Л.Є. Калашнікова, Д.М. Година, Т.М. Каменєва, Є.В. Шелудько, Є.В. Полункін. Ініційоване окиснення бензилового спирту та циклогексиламіну у присутності металокомплексів. Кінетика та квантово-хімічне моделювання. Катализ и нефтехимия. – 2018. – № 27. – C. 25-33.
30. M. Trush, L. Metelytsia, I. Semenyuta, L. Kalashnikova, O. Papeykin, I. Venger, O. Tarasyuk, L. Bodachivska, V. Blagodatnyi, S. Rogalsky. Reduced ecotoxicity and improved biodegradability of cationic biocides based on ester-functionalized pyridinium ionic liquids. Environmental Science and Pollution Research. – 2019. – 26 (5). – P. 4878-4889.

Contact Information:

Address: 02094, Kyiv-94, vul. Murmanskaya, 1, Ukraine
Tel. / Fax: 573 25 90
E-mail: metelitsa at bpci.kiev.ua