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Publications

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: 10.1073/pnas.2212931120

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, 29 (18), 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

ChemMedChem 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. 2023, 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, 5 (1), 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. Int. Ed. 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, 28 (54), 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.

Drug building blocks and libraries at risk in Ukraine

Science 2022, 376 (6596), 929

DOI: 10.1126/science.abq7841

Kondratov I.; Moroz Y.; Irwin J.; Shoichet B.

Polymorphic transition due to grinding: the case of 3-[1-(tert-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid

Acta Cryst. 2022, 78, 510-519

DOI: 10.1107/S2052520622003900

Konovalova I.; Shaposhnyk A.; Baumer V.; Chalyk B.; Shishkina S.

Towards in vivo photomediated delivery of anticancer peptides: Insights from pharmacokinetic and -dynamic data

J. Photochem. Photobiol. B 2022, 233, 112479

DOI: 10.1016/j.jphotobiol.2022.112479

Komarov I.; Tolstanova G.; Kuznietsova H.; Dziubenko N.; Yanchuk P.; Shtanova L.; Veselsky S.; Garmanchuk L.; Khranovska N.; Gorbach O.; Dovbynchuk T.; Borysko P.; Babii O.; Schober T.; Ulrich A.; Afonin S.

Structure-based virtual screening and biological evaluation of novel inhibitors of mycobacterium Z-ring formation

J. Cell. Biochem. 2022, 123 (5), 852-862

DOI: 10.1002/jcb.30232

Rayevsky A., Samofalova D., Ishchenko L., Vygovska L., Mazur V., Labudzynskyi D., Borysov O., Spivak S., Ozheredov S., Bulgakov E., Stykhylias M., Blume Y., Karpov P.

A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

J. Chem. Inf. Model. 2022, 62 (9), 2171-2185

DOI: 10.1021/acs.jcim.1c00811

Zabolotna Y.; Volochnyuk D.; Ryabukhin S.; Horvath D.; Gavrilenko K.; Marcou G.; Moroz Y.; Oksiuta O.; Varnek A.

SynthI: A New Open-Source Tool for Synthon-Based Library Design

J. Chem. Inf. Model. 2022, 62 (9), 2151-2163

DOI: 10.1021/acs.jcim.1c00754

Zabolotna Y.; Volochnyuk D.; Ryabukhin S.; Gavrylenko K.; Horvath D.; Klimchuk O.; Oksiuta O.; Marcou G.; Varnek A.

Synthesis of alpha-C-Stereochemically Pure Secondary Sulfonamides

J. Org. Chem. 2022, 87 (9), 6237-6246

DOI: 10.1021/acs.joc.2c00480

Andriashvili V.; Zhersh S.; Tolmachev A.; Grygorenko O.

One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles

Mol. Divers. 2022, 26 (2), 993-1004

DOI: 10.1007/s11030-021-10218-2

Radchenko D.; Naumchyk V.; Dziuba I.; Kyrylchuk A.; Gubina K.; Moroz Y.; Grygorenko O.

Effect of gem-Difluorination on the Key Physicochemical Properties Relevant to Medicinal Chemistry: The Case of Functionalized Cycloalkanes

Chem. Eur. J. 2022, 28 (19), e202200331

DOI: 10.1002/chem.202200331

Holovach S.; Dr. Melnykov K.P.; Skreminskiy A.; Herasymchuk M.; Tavlui O.; Aloshyn D.; Dr. Borysko P. et al.

Expanding the chemical space of 3(5)-functionalized 1,2,4-triazoles

Chem. Heterocycl. Compd. 2022, 58 (2-3), 116-128

DOI: 10.1007/s10593-022-03064-z

Khomenko D.; Doroshchuk R.; Ohorodnik Y.; Ivanova H.; Zakharchenko B.; Raspertova I.; Vaschenko O.; Dobrydnev A.; Grygorenko O.; Lampeka R.

A stereochemical journey around spirocyclic glutamic acid analogs

Org. Biomol. Chem. 2022, 20 (15), 3183-3200

DOI: 10.1039/d2ob00146b

Chernykh A.; Chernykh A.; Radchenko D.; Chheda P.; Rusanov E.; Grygorenko O.; Spies M.; Volochnyuk D.; Komarov I.

Expanding the Repertoire of Low-Molecular-Weight Pentafluorosulfanyl-Substituted Scaffolds

ChemMedChem 2022, 17 (7), e202100641

DOI: 10.1002/cmdc.202100641

Jose A.; Guest D.; LeGay R.; Tizzard G.; Coles S.; Derveni M.; Wright E.; Marrison L.; Lee A.; Morris A.; Robinson M.; von Delft F.; Fearon D.; Koekemoer L.; Matviuk T.; Aimon A.; Schofield C.; MallavT.; London N.; Greenland B.; Bagley M.; Spencer J.

Fluorine-Containing Prolines: Synthetic Strategies, Applications, and Opportunities

J. Org. Chem. 2022, 87 (11), 6961-7005

DOI: 10.1021/acs.joc.1c02956

Mykhailiuk P.

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

Chem. Sci. 2022, 13, 3674-3687

DOI: 10.1039/d1sc05892d

El Khoury L.; Jing Z.; Cuzzolin A.; Deplano A.; Loco D.; Sattarov B.; Hedin F.; Wendeborn S.; Ho C.; El AhdabvD.; Jaffrelot Inizan T.; Sturlese M.; Sosic A. et al.

3-Phenylpropanal and citral in the multicomponent synthesis of novel thiopyrano[2,3-d]thiazoles

Results Chem. 2022, 4, 100464

DOI: 10.1016/j.rechem.2022.100464

Lozynskyi A.; Karkhut A.; Polovkovych S.; Karpenko O.; Holota S.; Gzella A.; Lesyk R.

Synthon-based ligand discovery in virtual libraries of over 11 billion compounds

Nature 2022, 601 (7893), 452-459

DOI: 10.1038/s41586-021-04220-9

Sadybekov A.; Sadybekov A.; Liu Y.; Iliopoulos-Tsoutsouvas C.; Huang X.; Pickett J.; Houser B.; Patel N.; Tran N.; Tong F.; Zvonok N.; Jain M.; Savych O.; Radchenko D.; Nikas S.; Petasis N.; Moroz Y. et al.

Exploration of the Chemical Space of DNA-encoded Libraries

Mol Inform 2022, 41 (6), e2100289

DOI: 10.1002/minf.202100289

Pikalyova R.; Zabolotna Y.; Volochnyuk D.; Horvath D.; Marcou G.; Varnek A.

Reductive Recyclization of sp3-Enriched Functionalized Isoxazolines into α-Hydroxy Lactams

J. Org. Chem. 2022, 87, 2, 1001–1018

DOI: 10.1021/acs.joc.1c02301

Chalyk B.; Khutorianskyi A.; Vashchenko B.; Danyleiko K.; Grynyova A.; Osipova A.; Kozytskiy A.; Syniuchenko D.; Tsymbaliuk A.; Gavrilenko K.; Biitseva A.; Volochnyuk D.; Komarov I.; Grygorenko O.

Last of the gem-Difluorocycloalkanes 2: Synthesis of Fluorinated Cycloheptane Building Blocks

Eur. J. Org. Chem. 2021, 2021 (47), 6561-6569

DOI: 10.1002/ejoc.202001530

Herasymchuk M.; Melnykov K.; Yarmoliuk D.; Serhiichuk D.; Rotar V.; Pukhovoi T.; Kuchkovska Y.; Holovach S.; Volochnyuk D.; Ryabukhin S.; Grygorenko O.
 

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