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Bypassing Sulfonyl Halides: Synthesis of Sulfonamides from Other Sulfur-Containing Building Blocks

Chem. Rec. 2024, 24 (2), e202300258

DOI: 10.1002/tcr.202300258

Sosunovych B.; Vashchenko B.; Andriashvili V.; Grygorenko O.

Chemoselective Reactions of Functionalized Sulfonyl Halides

Chem. Rec. 2024, 24 (2), e202300256

DOI: 10.1002/tcr.202300256

Liashuk O.; Andriashvili V.; Tolmachev A.; Grygorenko O.

Aza-Heterocyclic Building Blocks with In-Ring CF2-Fragment

Chem. Rec. 2024, 24 (2), e202300283

DOI: 10.1002/tcr.202300283

Ryabukhin S.; Bondarenko D.; Trofymchuk S.; Lega D.; Volochnyuk D.
Integrated workflow for the identification of new GABA(A) R positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Enamine's stock chemical space

Integrated workflow for the identification of new GABAAR positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Enamine's stock chemical space

Mol Inform 2024, 43 (2), e202300156

DOI: 10.1002/minf.202300156

Platonov M.; Elijah B.; Maximyuk O.; Rayevsky A.; Iegorova O.; Hurmach V.; Holota Y.; Cherninskyi A.; Pavel K.; Ryabukhin S.; Krishtal O.; Volochnyuk D.

Developing a comprehensive solution aimed to disrupt LARS1/RagD protein-protein interaction

J. Biomol. Struct. Dyn. 2024, 42 (2), 747-758

DOI: 10.1080/07391102.2023.2194996

Raevsky A.; Kovalenko O.; Bulgakov E.; Sharifi M.; Volochnyuk D.; Tukalo M.

Chemistry in Ukraine

Chem. Rec. 2024, 24 (2), e202400008

DOI: 10.1002/tcr.202400008

Grygorenko O.; Lampeka R.; Chebanov V.; Kovalenko M.; Wuttke S.

Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies

Mol. Divers. 2024, in press

DOI: 10.1007/s11030-023-10779-4

Gryniukova A.; Borysko P.; Myziuk I.; Alieksieieva D.; Hodyna D.; Semenyuta I.; Kovalishyn V.; Metelytsia L.; Rogalsky S.; Tcherniuk S.

Spiro[3.3]heptane as a Saturated Benzene Bioisostere

Angew. Chem. Int. Ed. 2024, 63 (9), e202316557

DOI: 10.1002/anie.202316557

Prysiazhniuk K.; Datsenko O.; Polishchuk O.; Shulha S.; Shablykin O.; Nikandrova Y.; Horbatok K.; Bodenchuk I.; Borysko P.; Shepilov D.; Pishel I.; Kubyshkin V.; Mykhailiuk P.

Correction: When SF5 outplays CF3: effects of pentafluorosulfanyl decorated scorpionates on copper

Chem Sci 2024, 15 (3), 1159-1161

DOI: 10.1039/d3sc90243a

Noonikara-Poyil A.; Munoz-Castro A.; Boretskyi A.; Mykhailiuk P.; Dias H.

When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges

J. Chem. Inf. Model. 2024, 64 (1), 42-56

DOI: 10.1021/acs.jcim.3c01524

Voinarovska V.; Kabeshov M.; Dudenko D.; Genheden S.; Tetko I.

Nickel-Electrocatalytic Decarboxylative Arylation to Access Quaternary Centers

Angew. Chem. Int. Ed. 2024, 63 (8), e202314617

DOI: 10.1002/anie.202314617

Laudadio G.; Neigenfind P.; Peter A.; Rubel C.; Emmanuel M.; Oderinde M.; Ewing T.; Palkowitz M.; Sloane J.; Gillman K.; Ridge D. et al.

Crystal structure and Hirshfeld-surface analysis of di-aqua-bis-(5-methyl-1H-1,2,4-triazole-3-carboxyl-ato)copper(II)

Acta Crystallogr E Crystallogr Commun 2024, 80 (1), 54-57

DOI: 10.1107/S2056989023010770

Petrenko Y.; Vynohradov O.; Khomenko D.; Doroshchuk R.; Raspertova I.; Shova S.; Lampeka R.
Synthesis of methotrexate-betulonic acid hybrids and evaluation of their effect on artificial and Caco-2 cell membranes

Synthesis of methotrexate-betulonic acid hybrids and evaluation of their effect on artificial and Caco-2 cell membranes

Steroids 2024, 201, 109332

DOI: 10.1016/j.steroids.2023.109332

Semenenko O.; Lipson V.; Sadchenko A.; Vashchenko O.; Kasian N.; Sviechnikova L.; Lisetski L.; Babak M.; Vakula V.; Borysov O. et al.

Small vs. Large Library Docking for Positive Allosteric Modulators of the Calcium Sensing Receptor

bioRxiv 2024, in press

DOI: 10.1101/2023.12.27.573448

Liu F.; Wu C. G.; Tu C. L.; Glenn I.; Meyerowitz J.; Levit Kaplan A.; Lyu J.; Cheng Z.; Tarkhanova O. O.; Moroz Y. S.; Irwin J. J.; Chang W.; Shoichet B. K.; Skiniotis G.

1,2-Disubstituted bicyclo[2.1.1]hexanes as saturated bioisosteres of ortho-substituted benzene

Chem. Sci. 2023, 14 (48), 14092-14099

DOI: 10.1039/d3sc05121h

Denisenko A.; Garbuz P.; Makovetska Y.; Shablykin O.; Lesyk D.; Al-Maali G.; Korzh R.; Sadkova I.; Mykhailiuk P.

Docking for EP4R antagonists active against inflammatory pain

Nat. Commun. 2023, 14 (1), 8067

DOI: 10.1038/s41467-023-43506-6

Gahbauer S.; DeLeon C.; Braz J.; Craik V.; Kang H.; Wan X.; Huang X.; Billesbolle C.; Liu Y.; Che T.; Deshpande I.; Jewell M.; Fink E.; Kondratov I.; Moroz Y. et al.

Direct mapping of ligandable tyrosines and lysines in cells with chiral sulfonyl fluoride probes

Nature Chemistry 2023, 15 (11), 1616-1625

DOI: 10.1038/s41557-023-01281-3

Chen Y.; Craven G.; Kamber R.; Cuesta A.; Zhersh S.; Moroz Y.; Bassik M.; Taunton J.

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

Science 2023, 382 (6671), eabo7201

DOI: 10.1126/science.abo7201

Boby M.; Fearon D.; Ferla M.; Filep M.; Koekemoer L.; Robinson M.; Chodera J.; Lee A.; London N.; von Delft A.; von Delft F.; Achdout H.; Aimon A.; Alonzi D. et al.

Recyclization of 5-Amino- oxazoles as a Route to new Functionalized Heterocycles (Developments of V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the NAS of Ukraine)

Chem. Rec. 2024, 24 (2), e202300264

DOI: 10.1002/tcr.202300264

Shablykin O.; Brovarets V.; Shablykina O.

Insights into Modeling Approaches in Chemistry: Assessing Ligand-Protein Binding Thermodynamics Based on Rigid-Flexible Model Molecules

Chem Rec. 2024, 24 (2), e202300276

DOI: 10.1002/tcr.202300276

Komarov I.; Bugrov V.; Cherednychenko A.; Grygorenko O.

The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions

Chem. Sci. 2023, 14 (39), 10835-10846

DOI: 10.1039/d3sc03902a

Liu Z.; Moroz Y.; Isayev O.

1-Azaspiro[3.3]heptane as a Bioisostere of Piperidine

Angew. Chem. Int. Ed. 2023, 62 (51), e202311583

DOI: 10.1002/anie.202311583

Kirichok A.; Tkachuk H.; Kozyriev Y.; Shablykin O.; Datsenko O.; Granat D.; Yegorova T.; Bas Y.; Semirenko V.; Pishel I.; Kubyshkin V.; Klymenko-Ulianov O.; Lesyk D.; Mykhailiuk P.

2-Oxabicyclo[2.2.2]octane as a new bioisostere of the phenyl ring

Nat. Commun. 2023, 14 (1), 5608

DOI: 10.1038/s41467-023-41298-3

Levterov V.; Panasiuk Y.; Sahun K.; Stashkevych O.; Badlo V.; Shablykin O.; Sadkova I.; Bortnichuk L.; Klymenko-Ulianov O.; Holota Y.; Lachmann L.; Borysko P.; Horbatok K.; Bodenchuk I.; Bas Y.; Dudenko D.; Mykhailiuk P.

Bridged bicyclic molecule NMR challenge

Anal. Bioanal. Chem. 2023, 415 (24), 5855-5856

DOI: 10.1007/s00216-023-04887-1

Kozytskyi A. V.; Bondarenko A. V.

In Vitro and In Vivo Evaluation of Photocontrolled Biologically Active Compounds - Potential Drug Candidates for Cancer Photopharmacology

J Vis Exp. 2023, 199

DOI: 10.3791/64902

Horbatok K.; Makhnii T.; Kosach V.; Danko V.; Kovalenko A.; Fatiushchenkov S.; Borysko P.; Pishel I.; Babii O.; Ulrich A.; Schober T.; Afonin S.; Komarov I.

Anti-viral and Anti-inflammatory Isoflavonoids from Ukrainian Iris aphylla Rhizomes: Structure-Activity Relationship Coupled with ChemGPS-NP Analysis

Planta Med. 2023, 89 (11), 1063-1073

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.

Multigram Synthesis of Dimethyl Stellane-1,5-Dicarboxylate as a Key Precursor for ortho-Benzene Mimics

Chemistry 2023, 29 (70), e202302454

DOI: 10.1002/chem.202302454

Smyrnov O.; Melnykov K.; Rusanov E.; Suikov S.; Pashenko E.; Fokin A.; Volochnyuk D.; Ryabukhin S.

Structure-based Design of Novel Hepatitis B Virus Capsid Assembly Modulators

Bioorg. Med. Chem. Lett. 2023, 93, 129412

DOI: 10.1016/j.bmcl.2023.129412

Detta E.; Corcuera A.; Urban A.; Goldner T.; Bonsmann S.; Engel F.; May M.; Buschmann H.; Fianchini M.; Alza E.; Pericas M. et al.

Mono- and Difluorinated Saturated Heterocyclic Amines for Drug Discovery: Systematic Study of Their Physicochemical Properties

Chemistry 2023, 29 (47), e202301383

DOI: 10.1002/chem.202301383

Melnykov K.; Nazar K.; Smyrnov O.; Skreminskyi A.; Pavlenko S.; Klymenko-Ulianov O.; Shishkina S.; Volochnyuk D.; Grygorenko O.

Cyclic Sulfinamides

Chem. Rec. 2024, 24 (2), e202300221

DOI: 10.1002/tcr.202300221

Dobrydnev A.; Popova M.; Volovenko Y.

AI-Powered Virtual Screening of Large Compound Libraries Leads to the Discovery of Novel Inhibitors of Sirtuin-1

J. Med. Chem. 2023, 66, 15, 10241–10251

DOI: 10.1021/acs.jmedchem.3c00128

Gryniukova A.; Kaiser F.; Myziuk I.; Alieksieieva D.; Leberecht C.; Heym P.; Tarkhanova O.; Moroz Y.; Borysko P.; Haupt V.

Reductive cleavage of annulated 5,6-dihydro-2H-1,2,4-thiadiazine-1,1-dioxides: medium sized ring azasultams

Chem. Commun. 2023, 59 (61), 9396-9399

DOI: 10.1039/d3cc02849f

Lysenko V.; Nazarenko K.; Shishkina S.; Kostyuk A.

Structure-Activity Relationship Prediction-Based Synthesis and Cytotoxicity Evaluation against the HEp-2 Laryngeal Carcinoma Cell of Isoflavone-Cytisine Mannich Bases

Chem. Biodivers 2023, 20 (8), e202300560

DOI: 10.1002/cbdv.202300560

Mrug G.; Hodyna D.; Metelytsia L.; Kovalishyn V.; Trokhimenko O.; Bondarenko S.; Kondratyuk K.; Kozitskiy A.; Frasinyuk M.

Structure-Activity Assessment and In-Depth Analysis of Biased Agonism in a Set of Phenylalkylamine 5-HT(2A) Receptor Agonists

ACS Chem. Neurosci. 2023, 14, 15, 2727–2742

DOI: 10.1021/acschemneuro.3c00267

Pottie E.; Poulie C.; Simon I.; Harpsoe K.; D'Andrea L.; Komarov I.; Gloriam D.; Jensen A.; Kristensen J.; Stove C.

Pd-catalyzed oxidative amination of 2-alkenylquinazolin-4(3H)-ones: synthesis of methylene and vinyl derivatives of pyrrolo(pyrido)[2,1-b]quinazolinones

Org. Biomol. Chem. 2023, 21 (28), 5866-5872

DOI: 10.1039/d3ob00834g

Vaskevych A.; Savinchuk N.; Vaskevych R.; Shishkina S.; Vovk M.

Eco-friendly TEMPO/laccase/O2 biocatalytic system for degradation of Indigo Carmine: operative conditions and laccase inactivation

RSC Adv. 2023, 13 (30), 20737-20747

DOI: 10.1039/d3ra03107a

Hordieieva I.; Kushch O.; Hordieieva T.; Sirobaba S.; Kompanets M.; Anishchenko V.; Shendrik A.

Photochemical [2+2] Cycloaddition of Alkynyl Boronates

Chemistry 2023, 29 (54), e202301650

DOI: 10.1002/chem.202301650

Liashuk O.; Grygorenko O.; Volovenko Y.; Waser J.

Solution to the symmetrical molecule NMR challenge

Anal. Bioanal. Chem. 2023, 415 (16), 3053

DOI: 10.1007/s00216-023-04733-4

Kozytskiy A. V.

Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

Protein Sci. 2023, 32 (8), e4712

DOI: 10.1002/pro.4712

Fink E. A.; Bardine C.; Gahbauer S.; Singh I.; Detomasi T.; White K.; Gu S.; Wan X.; Chen J.; Ary B.; Glenn I.; O'Connell J.; O'Donnell H.; Fajtova P. et al.

Accelerating drug target inhibitor discovery with a deep generative foundation model

Sci. Adv. 2023, 9 (25), eadg7865

DOI: 10.1126/sciadv.adg7865

Chenthamarakshan V.; Hoffman S.; Owen C.; Lukacik P.; Strain-Damerell C.; Fearon D.; Malla T.; Tumber A.; Schofield C.; Matviiuk T. et al.

In silico induced effect of N-ε-lysine acetylation on microtubule stability and subsequent interaction of microtubule-associated proteins

Cell Biol. Int. 2023, 47 (9), 1547-1557

DOI: 10.1002/cbin.12052

Rayevsky A.; Bulgakov E.; Sharifi M.; Samofalova D.; Ozheredov D.; Karpov P.; Pantano S.; Blume Y.

General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres

Angew. Chem. Int. Ed. Engl. 2023, 62 (39), e202304246

DOI: 10.1002/anie.202304246

Dibchak D.; Snisarenko M.; Mishuk A.; Shablykin O.; Bortnichuk L.; Klymenko-Ulianov O.; Kheylik Y.; Sadkova I.; Rzepa H.; Mykhailiuk P.

Synthesis and crystal structure of a new copper(II) complex based on 5-ethyl-3-(pyridin-2-yl)-1,2,4-triazole

Acta Cryst. 2023, 79 (Pt 5), 432-435

DOI: 10.1107/S2056989023003079

Petrenko Y.; Khomenko D.; Doroshchuk R.; Raspertova I.; Shova S.; Lampeka R.

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

Eur. J. Org. Chem. 2023, 26, 24, e202300292

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.

Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase

J. Med. Chem. 2023, 66, 12, 7785–7803

DOI: 10.1021/acs.jmedchem.2c02120

Singh I.; Li F.; Fink E.; Chau I.; Li A.; Rodriguez-Hernandez A.; Glenn I.; Zapatero-Belinchon F.; Rodriguez M.; Devkota K.; Deng Z.; White K.; Wan X.; Tolmachova N.; Moroz Y. et al.

Discovery, Synthesis, and In Vitro Characterization of 2,3 Derivatives of 4,5,6,7-Tetrahydro-Benzothiophene as Potent Modulators of Retinoic Acid Receptor-Related Orphan Receptor gammat

J. Med. Chem. 2023, 66, 11, 7355–7373

DOI: 10.1021/acs.jmedchem.3c00021

Fouda A.; Negi S.; Zaremba O.; Gaidar R.; Moroz Y.; Rusanov E.; Paraskevas S.; Tchervenkov J.

2-Oxabicyclo[2.1.1]hexanes as saturated bioisosteres of the ortho-substituted phenyl ring

Nat. Chem. 2023, 15, 1155–1163

DOI: 10.1038/s41557-023-01222-0

Denisenko A.; Garbuz P.; Voloshchuk N.; Holota Y.; Al-Maali G.; Borysko P.; Mykhailiuk P.

Creation of targeted compound libraries based on 3D shape recognition

Mol. Divers. 2023, 27 (2), 939-949

DOI: 10.1007/s11030-022-10447-z

Kyrylchuk A.; Kravets I.; Cherednichenko A.; Tararina V.; Kapeliukha A.; Dudenko D.; Protopopov M.

C—H Activation of Unbiased C(sp3)—H Bonds: Gold(I)-Catalyzed Cycloisomerization of 1-Bromoalkynes

Angew. Chem. Int. Ed. 2023, 62, 26, e202305296

DOI: 10.1002/anie.202305296

Miguelez R.; Semleit N.; Rodriguez-Arias C.; Mykhailiuk P.; Gonzalez J.; Haberhauer G.; Barrio P.

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.
 

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