Publications

3-Fluoroalkyl (CF3, CHF2, CH2F) Cyclobutane-Derived Building Blocks for Medicinal Chemistry: Synthesis and Physicochemical Properties

Eur. J. Org. Chem. 2023, in press

DOI: 10.1002/ejoc.202300292

Demchuk O.; Bobovskyi B.; Vashchenko B.; Hryshchuk O.; Skreminskyi A.; Chernykh A.; Moskvina V.; Hordiyenko O.; Volochnyuk D.; Grygorenko O.
Molecular design, synthesis and anticancer activity of new thiopyrano[2,3-d]thiazoles based on 5-hydroxy-1,4-naphthoquinone (juglone)

Eur. J. Med. Chem. 2023, 252, 115304

DOI: 10.1016/j.ejmech.2023.115304

Ivasechko I.; Lozynskyi A.; Senkiv J.; Roszczenko P.; Kozak Y.; Finiuk N.; Klyuchivska O.; Kashchak N.; Manko N.; Maslyak Z.; Lesyk D. et al.
Redox Behavior of Cobalt–Phosphine Complexes vs Their Catalytic Activity in Organozinc Compound Formation: Background for Mechanistic Investigations

Inorg. Chem. 2023, 62, 15, 5906–5919

DOI: 10.1021/acs.inorgchem.2c03816

Ivanytsya M.; Pariiska O.; Mishura A.; Rusanov E.; Shishkina S.; Gorlova A.; Lytvynenko A.; Ryabukhin S.; Volochnyuk D.; Kolotilov S.
Developing a comprehensive solution aimed to disrupt LARS1/RagD protein-protein interaction

J. Biomol. 2023, 1-12

DOI: 10.1080/07391102.2023.2194996

Raevsky A.; Kovalenko O.; Bulgakov E.; Sharifi M.; Volochnyuk D.; Tukalo M.
Anti-viral and Anti-inflammatory Isoflavonoids from Ukrainian Iris aphylla Rhizomes: Structure-Activity Relationship Coupled with ChemGPS-NP Analysis

Planta Med. 2023, in press

DOI: 10.1055/a-2063-5265

Mykhailenko O.; Hsieh C.; Elshazly M.; Nikishin A.; Kovalyov V.; Shynkarenko P.; Ivanauskas L.; Chen B.; Horng J.; Hwang T.; Georgiyants V.; Korinek M.
Catalytic undirected borylation of tertiary C–H bonds in bicyclo[1.1.1]pentanes and bicyclo[2.1.1]hexanes

Nature Chemistry 2023, in press

DOI: 10.1038/s41557-023-01159-4

Yu I.; Manske J.; Diéguez-Vázquez A.; Misale A.; Pashenko A.; Mykhailiuk P.; Ryabukhin S.; Volochnyuk D.; Hartwig J.
Trifluoromethyl Vinamidinium Salt as a Promising Precursor for Fused beta-Trifluoromethyl Pyridines

J. Org. Chem. 2023, 88 (5), 2961-2972

DOI: 10.1021/acs.joc.2c02684

Mityuk A.; Kiriakov O.; Tiutiunnyk V.; Lebed P.; Grabchuk G.; Rusanov E.; Volochnyuk D.; Ryabukhin S.
Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors

J. Chem. Inf. Model. 2023, 63 (6), 1745-1755

DOI: 10.1021/acs.jcim.2c01645

Bongers B.; Sijben H.; Hartog P.; Tarnovskiy A.; AP I.; Heitman L.; van Westen G.
General and Scalable Approach to Trifluoromethyl-Substituted Cyclopropanes

J. Org. Chem. 2023, 88 (6), 3859-3870

DOI: 10.1021/acs.joc.3c00123

Ahunovych V.; Klipkov A.; Bugera M.; Tarasenko K.; Trofymchuk S.; Stanko O.; Boretskyi A.; Zheludenko M.; Sadkova I.; Mykhailiuk P.
Expanding the Chemical Space of 1,2-Difunctionalized Cyclobutanes

J. Org. Chem. 2023, 88 (5), 3109-3131

DOI: 10.1021/acs.joc.2c02892

Chernykh A.; Kudryk O.; Olifir O.; Dobrydnev A.; Rusanov E.; Moskvina V.; Volochnyuk D.; Grygorenko O.
Unexpected Discovery of Saturated Pyridine Mimetics

ChemRxiv 2023, in press

DOI: 10.26434/chemrxiv-2023-jbb0r

Dibchak D.; Snisarenko M.; Mishuk A.; Shablykin O.; Bortnichuk L.; Klymenko-Ulianov O.; Kheylik Y.; Sadkova I.; Rzepa H.; Mykhailiuk P.
Screening of Palladium/Charcoal Catalysts for Hydrogenation of Diene Carboxylates with Isolated-Rings (Hetero)aliphatic Scaffold

Molecules 2023, 28 (3), 1201

DOI: 10.3390/molecules28031201

Subotin V.; Vashchenko B.; Asaula V.; Verner E.; Ivanytsya M.; Shvets O.; Ostapchuk E.; Grygorenko O.; Ryabukhin S.; Volochnyuk D.; Kolotilov S.
C-C Coupling through Nitrogen Deletion: Application to Library Synthesis

Chemistry 2023, 29 (4), e202203470

DOI: 10.1002/chem.202203470

Holovach S.; Melnykov K.; Poroshyn I.; Iminov R.; Dudenko D.; Kondratov I. et al.
C-C Coupling through Nitrogen Deletion: Application to Library Synthesis

Chemistry 2023, 29 (4), e202204025

DOI: 10.1002/chem.202204025

Holovach S.; Melnykov K.; Poroshyn I.; Iminov R.; Dudenko D.; Kondratov I.; Levin M.; Grygorenko O.
Rapid and scalable halosulfonylation of strain-release reagents

Angew. Chem. Int. Ed. Engl. 2023, 62 (3), e202213508

DOI: 10.1002/anie.202213508

Pickford H.; Ripenko V.; McNamee R.; Holovchuk S.; Thompson A.; Smith R.; Mykhailiuk P.; Anderson E.
Catalytic Oxidation of Benzoins by Hydrogen Peroxide on Nanosized HKUST-1: Influence of Substituents on the Reaction Rates and DFT Modeling of the Reaction Path

Molecules 2023, 28 (2), 747

DOI: 10.3390/molecules28020747

Yurchenko D.; Lytvynenko A.; Abdullayev E.; Peregon N.; Gavrilenko K.; Gorlova A.; Ryabukhin S.; Volochnyuk D.; Kolotilov S.
Highly Fluorinated Peptide Probes with Enhanced In Vivo Stability for 19 F-MRI

Small. 2022, 18 (41), e2107308

DOI: 10.1002/smll.202107308

Meng B.; Grage S.L.; Babii O.; Takamiya M.; MacKinnon N.; Schober T.; Hutskalov I. et al.
Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces

J. Med. Chem. 2022, 65 (23), 15663-15678

DOI: 10.1021/acs.jmedchem.2c00813

Muller J.; Klein R.; Tarkhanova O.; Gryniukova A.; Borysko P.; Merkl S.; Ruf M.; Neumann A.; Gastreich M.; Moroz Y.; Klebe G.; Glinca S.
1,4-Naphthoquinone Motif in the Synthesis of New Thiopyrano[2,3-d]thiazoles as Potential Biologically Active Compounds

Molecules 2022, 27 (21), 7575

DOI: 10.3390/molecules27217575

Lozynskyi A.; Senkiv J.; Ivasechko I.; Finiuk N.; Klyuchivska O.; Kashchak N.; Lesyk D. et al.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2

Proc. Natl. Acad. Sci. U.S.A. 2023, 120 (2), e2212931120

DOI: 10.1101/2022.06.27.497816

Gahbauer S.; Correy G.; Schuller M.; Ferla M.; Doruk Y.; Rachman M.; Wu T.; Diolaiti M.; Wang S.; Neitz R. et al.
Stirring-Free Scalable Electrosynthesis Enabled by Alternating Current

Chemistry 2023, e202203825

DOI: 10.1002/chem.202203825

Bortnikov E.; Smith B.; Volochnyuk D.; Semenov S.
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening

J. Chem. Inf. Model. 2022, 62, 24, 6323–6335

DOI: 10.1021/acs.jcim.1c01460

Tuerkova A.; Bongers B.; Norinder U.; Ungvári O.; Székely V.; Tarnovskiy A. et al.
Metal-Free C-H Difluoromethylation of Imidazoles with the Ruppert-Prakash Reagent

J. Org. Chem. 2023, 88 (1), 163-171

DOI: 10.1021/acs.joc.2c02041

Kvasha D.; Deviatkin A.; Poturai A.; Nosik P.; Kyrylchuk A.; Suikov S.; Rozhenko A.; Volochnyuk D.; Grygorenko O.
Impact of β-perfluoroalkyl substitution of proline on the proteolytic stability of its peptide derivatives

Org. Biomol. Chem. 2022, 20 (47), 9337-9350

DOI: 10.1039/d2ob01430k

Chernykh A.; Aloshyn D.; Kuchkovska Y.; Daniliuc C.; Tolmachova N.; Kondratov I. et al.
Challenges for chemistry in Ukraine after the war: Ukrainian science requires rebuilding and support

Proc. Natl. Acad. Sci. U.S.A 2022, 119 (50), e2210686119

DOI: 10.1073/pnas.2210686119

Kondratov I.; Moroz Y.; Gorgulla C.; Grygorenko O.; Komarov I.; Wagner G.; Tolmachev A.
Synthesis, QSAR modeling, and molecular docking of novel fused 7-deazaxanthine derivatives as adenosine A2A receptor antagonists

Chem. Biol. Drug. Des. 2022, 100 (6), 1025-1032

DOI: 10.1111/cbdd.13975

Muzychka L.; Verves E.; Yaremchuk I.; Zinchenko A.; Shishkina S.; Semenyuta I.; Hodyna D.; Metelytsia L.; Kovalishyn V.; Smolii O.
Fluorinated Aliphatic Diazirines: Preparation, Characterization, and Model Photolabeling Studies

J. Org. Chem. 2023, 88 (1), 1-17

DOI: 10.1021/acs.joc.2c02262

Kornii Y.; Shablykin O.; Tarasiuk T.; Stepaniuk O.; Matvienko V.; Aloshyn D.; Zahorodniuk N.; Sadkova I.; Mykhailiuk P.
Fluorinated Cycloalkyl Building Blocks for Drug Discovery

Angew. Chem. 2022, 17 (21), e202200365

DOI: 10.1002/cmdc.202200365

Grygorenko O.; Melnykov K.; Holovach S.; Demchuk O.
Advancing molecular graphs with descriptors for the prediction of chemical reaction yields

J. Comput. Chem. 2022, 44 (2), 76-92

DOI: 10.1002/jcc.27016

Yarish D.; Garkot S.; Grygorenko O.; Radchenko D.; Moroz Y.; Gurbych O.
Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

Commun. Chem. 2022, 129

DOI: 10.1038/s42004-022-00733-0

Korshunova M.; Huang N.; Capuzzi S.; Radchenko D.; Savych O.; Moroz Y.; Wells C.; Willson T.; Tropsha A.; Isayev O.
Arylboration of Enecarbamates for the Synthesis of Borylated Saturated N-Heterocycles

Angew. Chem. 2022, 61 (46), e202212117

DOI: 10.1002/anie.202212117

Trammel G.; Kannangara P.; Vasko D.; Datsenko O.; Mykhailiuk P.; Brown M.
Anionic amphiphilic calixarenes for peptide assembly and delivery

J. Colloid Interface Sci. 2022, 624, 270-278

DOI: 10.1016/j.jcis.2022.05.124

Rodik R.; Cherenok S.; Postupalenko V.; Oncul S.; Brusianska V.; Borysko P.; Kalchenko V.; Mely Y.; Klymchenko A.
Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor

Science 2022, 377 (6614), eabn7065

DOI: 10.1126/science.abn7065

Fink E.; Xu J.; Hübner H.; Braz J.; Seemann Ph.; Avet C.; Craik V.; Weikert D.; Schmidt M.; Webb C.; Tolmachova N.; Moroz Y. et al.
Synthesis of 3-Borylated Pyrrolidines by 1,3-Dipolar Cycloaddition of Alkenyl Boronates and Azomethine Ylide

Chemistry 2022, 28 (54), e202202117

DOI: 10.1002/chem.202202117

Liashuk O.; Ryzhov I.; Hryshchuk O.; Vashchenko B.; Melnychuk P.; Volovenko Y.; Grygorenko O.
Neuromodulation by selective angiotensin-converting enzyme 2 inhibitors

Neuroscience 2022, 498, 155-173

DOI: 10.1016/j.neuroscience.2022.07.003

Pozdnyakova N.; Krisanova N.; Pastukhov A.; Tarasenko A.; Dudarenko M.; Chernykh A.; Pashenko A.; Ryabukhin S.; Tolstanova G.; Volochnyuk D.; Borisova T.
Outsourcing Intersystem Crossing without Heavy Atoms: Energy Transfer Dynamics in PyridoneBODIPY-C60 Complexes

J. Phys. Chem. Lett. 2022, 8845-8850

DOI: 10.1021/acs.jpclett.2c02388

Swedin R.; Healy A.; Schaffner J.; Kuzmin I.; Zatsikha Y.; Nemykin V.; Blank D.
Overcoming Limitations in Decarboxylative Arylation via Ag-Ni Electrocatalysis

J. Am. Chem. Soc. 2022, 144 (38), 17709-17720

DOI: 10.1021/jacs.2c08006

Palkowitz M.; Laudadio G.; Kolb S.; Choi J.; Oderinde M.; Ewing T.; Bolduc P.; Chen T.; Zhang H.; Cheng P. et al.
Discovery of β-Arrestin-Biased 25CN-NBOH-Derived 5-HT2A Receptor Agonists

J. Med. Chem. 2022, 65 (18), 12031-12043

DOI: 10.1021/acs.jmedchem.2c00702

Poulie C.; Pottie E.; Simon I.; Harpsoe K.; D'Andrea L.; Komarov I.; Gloriam D.; Jensen A.; Stove C.; Kristensen J.
Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores

Chemistry 2022, e202202168

DOI: 10.1002/chem.202202168

Polishchuk V.; Filatova M.; Rusanov E.; Shandura M.
In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

Molecules 2022, 27 (17), 5400

DOI: 10.3390/molecules27175400

Rayevsky A.; Poturai A.; Kravets I.; Pashenko A.; Borisova T.; Tolstanova G.; Volochnyuk D.; Borysko P. et al.
Novel hybrid pyrrolidinedione-thiazolidinones as potential anticancer agents: Synthesis and biological evaluation

Eur. J. Med. Chem. 2022, 238, 114422

DOI: 10.1016/j.ejmech.2022.114422

Finiuk N.; Kryshchyshyn-Dylevych A.; Holota S.; Klyuchivska O.; Kozytskiy A.; Karpenko O.; Manko N.; Ivasechko I.; Stoika R.; Lesyk R.
Synthesis and crystal structure of hydrated μ-oxa­lato-bis­{bis­[3-methyl-5-(pyridin-2-yl)-1H-1,2,4-triazole]iron(II)} bis­(toluene­sulfonate) 2.75-hydrate

Acta Cryst. E 2022, 78, 829-832

DOI: 10.1107/S2056989022007460

Petrenko Y.; Bibik Y.; Khomenko D.; Doroshchuk R.; Gural'skiy I.; Shova S.; Lampeka R.; Raspertova I.
Radical Complexes of Nickel(II)/Copper(II) and Redox Non-innocent MB-DIPY Ligands: Unusual Stability and Strong Near-Infrared Absorption at λmax ∼1300 nm

Chemistry 2022, 28 (41), e202201181

DOI: 10.1002/chem.202201181

Zatsikha Y.; Shamova L.; Shepit M.; Berry S.; Thomas F.; Herbert D.; van Lierop J.; Nemykin V.
A Practical and Scalable Approach to Fluoro-Substituted Bicyclo[1.1.1]pentanes

Angew. Chem. Int. Ed. 2022, 61 (29), e202205103

DOI: 10.1002/anie.202205103

Bychek R.; Mykhailiuk P.
The Ukrainian Factor in Early-Stage Drug Discovery in the Context of Russian Invasion: The Case of Enamine Ltd

ACS Med. Chem. Lett. 2022, 13 (7), 992-996

DOI: 10.1021/acsmedchemlett.2c00211

Kondratov I.; Moroz Y.; Grygorenko O.; Tolmachev A.
Meso-Carbon Atom Nucleophilic Attack Susceptibility in the Sterically Strained Antiaromatic Bis-BODIPY Macrocycle and Extended Electron-Deficient BODIPY Precursor

Chemistry 2022, e202201261

DOI: 10.1002/chem.202201261

Zatsikha Y.; Schrage B.; Blesener T.; Harrison L.; Ziegler C.; Nemykin V.
Polymorphic transition due to grinding: the case of 3-[1-(tert-but­oxy­carbonyl)­azetidin-3-yl]-1,2-oxaz­ole-4-carb­oxy­lic acid

Acta Crystallogr. B: Struct. Sci. Cryst. Eng. Mater. 2022, 78, 510-519

DOI: 10.1107/S2052520622003900

Konovalova I.; Shaposhnyk A.; Baumer V.; Chalyk B.; Shishkina S.
Unexpected Isomerization of Oxetane-Carboxylic Acids

Org. Lett. 2022, 24, 26, 4722–4728

DOI: 10.1021/acs.orglett.2c01402

Chalyk B.; Grynyova A.; Filimonova K.; Rudenko T.; Dibchak D.; Mykhailiuk P.
Impact of Fluoroalkyl Substituents on Physicochemical Properties of Saturated Heterocyclic Amines

Chemistry 2022, e202201601

DOI: 10.1002/chem.202201601

Melnykov K.; Tavlui O.; Skreminskiy A.; Kuchkovska Y.; Grygorenko O.
Rapid synthetic approaches to libraries of diversified 1,2-dihydrochromeno[2,3-c]pyrrole-3,9-diones and 3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-ones

Mol. Divers. 2022, 26 (2), 1115-1128

DOI: 10.1007/s11030-021-10234-2

Vydzhak R.; Panchishin S.; Kachaeva M.; Pilyo S.; Moskvina V.; Shablykina O.; Kozytskiy A.; Brovarets V.

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