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Structure-based discovery of CFTR potentiators and inhibitors

Cell 2024, 187 (14), 3712-3725 e34

DOI: 10.1016/j.cell.2024.04.046

Liu F.; Kaplan A.; Levring J.; Einsiedel J.; Tiedt S.; Distler K.; Omattage N.; Kondratov I.; Moroz Y.; Pietz H.; Irwin J.; Gmeiner P.; Shoichet B.; Chen J.

Crystal structure of bis­­{2-[5-(3,4,5-tri­meth­oxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine}palladium(II) bis­­(tri­fluoro­acetate) tri­fluoro­acetic acid disolvate

Acta Cryst. E 2024, 80 (6), 567-571

DOI: 10.1107/S205698902400392X

Zakharchenko B.; Khomenko D.; Doroshchuk R.; Bargan A.; Vassilyeva O.; Lampeka R.

Unlocking Amides: A General Method for the Self-Immolative Release of Amide-Containing Molecules

Angew. Chem. Int. Ed. 2024, 63 (18), e202402267

DOI: 10.1002/anie.202402267

Wharton T.; Crawshay-Williams F.; Schober T.; Floto R.; Spring D.

Rotational order–disorder and spin crossover behaviour in a neutral iron(II) complex based on asymmetrically substituted large planar ionogenic ligand

Dalton Trans 2024, 53 (18), 8041-8049

DOI: 10.1039/d4dt00368c

Seredyuk M.; Znovjyak K.; Valverde-Munoz F.; Munoz M.; Fritsky I.; Real J.

Solution to bridged bicyclic molecule NMR challenge

Anal. Bioanal. Chem. 2024, 416 (9), 1999-2000

DOI: 10.1007/s00216-024-05211-1

Kozytskyi A. V.; Bondarenko A. V.

4-(Azolyl)-Benzamidines as a Novel Chemotype for ASIC1a Inhibitors

Int. J. Mol. Sci. 2024, 25 (7), 3584

DOI: 10.3390/ijms25073584

Platonov M.; Maximyuk O.; Rayevsky A.; Hurmach V.; Iegorova O.; Naumchyk V.; Bulgakov E. et al.

Functionalization of Alkenes with Difluoromethyl Nitrile Oxide to Access the Difluoromethylated Derivatives

Org. Lett. 2024, 26 (14), 2888-2892

DOI: 10.1021/acs.orglett.4c00431

Chalyk B.; Zginnyk O.; Khutorianskyi A.; Mykhailiuk P.

AlphaFold2 structures template ligand discovery

bioRxiv 2024, in press

DOI: 10.1101/2023.12.20.572662

Lyu J.; Kapolka N.; Gumpper R.; Alon A.; Wang L.; Jain M..; Barros-Alvarez X.; Sakamoto K.; Kim Y.; DiBerto J.; Kim K.; Tummino T. et al.

2-Oxabicyclo[2.1.1]hexanes: Synthesis, Properties, and Validation as Bioisosteres of ortho- and meta-Benzenes

Angew Chem Int Ed Engl 2024, 63 (19), e202319831

DOI: 10.1002/anie.202319831

Levterov V.; Panasiuk Y.; Shablykin O.; Stashkevych O.; Sahun K.; Rassokhin A.; Sadkova I. et al.

Polar Self-Organization of Ferroelectric Nematic-Liquid-Crystal Molecules on Atomically Flat Au(111) Surface

Phys Rev Lett 2024, 132 (9), 098101

DOI: 10.1103/PhysRevLett.132.098101

Marchenko A.; Kapitanchuk O.; Lopatina Y.; Nazarenko K.; Senenko A.; Katsonis N.; Nazarenko V.; Lavrentovich O.

Borylated cyclobutanes via thermal [2+2]-cycloaddition

Chem Sci 2024, 15 (9), 3249-3254

DOI: 10.1039/d3sc06600b

Prysiazhniuk K.; Polishchuk O.; Shulha S.; Gudzikevych K.; Datsenko O.; Kubyshkin V.; Mykhailiuk P.

Bicyclo[m.n.k]alkane Building Blocks as Promising Benzene and Cycloalkane Isosteres: Multigram Synthesis, Physicochemical and Structural Characterization

Chemistry 2024, 30 (12), e202303859

DOI: 10.1002/chem.202303859

Semeno V.; Vasylchenko V.; Fesun I.; Ruzhylo L.; Kipriianov M.; Melnykov K.; Skreminskyi A.; Iminov R.; Mykhailiuk P.; Vashchenko B.; Grygorenko O.

SNAr or Sulfonylation? Chemoselective Amination of Halo(het)arene Sulfonyl Halides for Synthetic Applications and Ultralarge Compound Library Design

J. Org. Chem. 2024, 89 (5), 3161-3183

DOI: 10.1021/acs.joc.3c02636

Naumchyk V.; Andriashvili V.; Radchenko D.; Dudenko D.; Moroz Y.; Tolmachev A.; Zhersh S.; Grygorenko O.

(Diazomethyl)dimethylphosphine Oxide – A Diazoalkane Reagent for [3+2] Cycloadditions

Chemistry 2024, 30 (23), e202303972

DOI: 10.1002/chem.202303972

Slobodyanyuk E.; Tarasiuk I.; Pasichnyk T.; Volochnyuk D.; Sibgatulin D.; Grygorenko O.

[3+2] Cycloaddition of Alkynyl Boronates and in situ Generated Azomethine Ylide

Chemistry 2024, 30 (11), e202303504

DOI: 10.1002/chem.202303504

Liashuk O.; Ryzhov I.; Hryshchuk O.; Volovenko Y.; Grygorenko O.

Spiropyran-Based Photoisomerizable α-Amino Acid for Membrane-Active Peptide Modification

Chemistry 2024, 30 (22), e202400066

DOI: 10.1002/chem.202400066

Hrebonkin A.; Afonin S.; Nikitjuka A.; Borysov O.; Leitis G.; Babii O.; Koniev S.; Lorig T.; Grage S.; Nick P.; Ulrich A.; Jirgensons A.; Komarov I.

Organocatalytic Decarboxylative Borylation of Cyclopropane N-Hydroxyphthalimide Esters

J. Org. Chem. 2024, 89 (4), 2771-2776

DOI: 10.1021/acs.joc.3c02247

Krokhmaliuk Y.; Kleban I.; Rassukana Y.; Grygorenko O.

Synthesis and crystal structure of a cadmium(II) coordination polymer based on 4,4′-(1H-1,2,4-triazole-3,5-di­yl)dibenzoate

Acta Crystallogr E Crystallogr Commun 2024, 80 (2), 128-132

DOI: 10.1107/S2056989024000185

Popovych A.; Tsymbal L.; Khomenko D.; Bargan A.; Lampeka Y.; Lampeka R.

In situ studies of reversible solid–gas reactions of ethylene responsive silver pyrazolates

Chem Sci 2024, 15 (6), 2019-2025

DOI: 10.1039/d3sc04182d

Dias H.; Parasar D.; Yakovenko A.; Stephens P.; Munoz-Castro A.; Vanga M.; Mykhailiuk P.; Slobodyanyuk E.

Photosensitization enables Pauson-Khand–type reactions with nitrenes

Science 2024, 383 (6682), 498-503

DOI: 10.1126/science.adm8095

Li F.; Zhu W. F.; Empel C.; Datsenko O.; Kumar A.; Xu Y.; Ehrler J.; Atodiresei I.; Knapp S.; Mykhailiuk P.; Proschak E.; Koenigs R.

Synthesis and crystal structure of N1,N2-di­methyl­ethane­dihydrazide

Acta Crystallogr E Crystallogr Commun 2024, 80 (2), 148-151

DOI: 10.1107/S2056989024000239

Bibik Y.; Khomenko D.; Doroshchuk R.; Raspertova I.; Bargan A.; Lampeka R.

Advances and Challenges in Development of Transition Metal Catalysts for Heterogeneous Hydrogenation of Organic Compounds

Chem. Rec. 2024, 24 (2), e202300300

DOI: 10.1002/tcr.202300300

Ivanytsya M.; Subotin V.; Gavrilenko K.; Ryabukhin S.; Volochnyuk D.; Kolotilov S.

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, 28 (6), 3817–3833

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.
 

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