Medicinal Chemistry Research Group
Research Centre for Natural Sciences, Budapest

Recent publications

    2021

  1. Designed Peptide Inhibitors of STEP Phosphatase–GluA2 AMPA Receptor Interaction Enhance the Cognitive Performance in Rats
    Horea Stefan Szedlacsek, Dávid Bajusz, Rodica Aura Badea, Andreea Pop, Constantin Cătălin Bică, Lilla Ravasz, Dániel Mittli, Dominik Mátyás, Georgiana Necula-Petrăreanu, Cristian V. A. Munteanu, Ildikó Papp, Gábor Juhász, Lucian Hritcu, György Miklós Keserű, Stefan Eugen Szedlacsek
    Journal of Medicinal Chemistry, 2021, (in press)


  2. Fragment-Sized and Bidentate (Immuno)Proteasome Inhibitors Derived from Cysteine and Threonine Targeting Warheads
    Levente Kollár, Martina Gobec, Matic Proj, Lara Smrdel, Damijan Knez, Tímea Imre, Ágnes Gömöry, László Petri, Péter Ábrányi-Balogh, Dorottya Csányi, György G. Ferenczy, Stanislav Gobec, Izidor Sosič, György M. Keserű
    Cells, 2021, 10 (12), 3431.


  3. PharmacoSTORM nanoscale pharmacology reveals cariprazine binding on Islands of Calleja granule cells
    Susanne Prokop, Péter Ábrányi-Balogh, Benjámin Barti, Márton Vámosi, Miklós Zöldi, László Barna, Gabriella M. Urbán, András Dávid Tóth, Barna Dudok, Attila Egyed, Hui Deng, Gian Marco Leggio, László Hunyady, Mario van der Stelt, György M. Keserű , István Katona
    Nature Communications, 2021, 12, 6505.


  4. Natural Apocarotenoids and Their Synthetic Glycopeptide Conjugates Inhibit SARS-CoV-2 Replication
    Ilona Bereczki, Henrietta Papp, Anett Kuczmog, Mónika Madai, Veronika Nagy, Attila Agócs, Gyula Batta, Márton Milánkovits, Eszter Ostorházi, Ana Mitrović, Janko Kos, Áron Zsigmond, István Hajdú, Zsolt Lőrincz, Dávid Bajusz, György Miklós Keserű, Jan Hodek, Jan Weber, Ferenc Jakab, Pál Herczegh, Anikó Borbás
    Pharmaceuticals, 2021, 14 (11), 1111.


  5. Consensus virtual screening identified [1,2,4]triazolo[1,5-b]isoquinolines as novel MELK inhibitor chemotypes
    Anita Rácz, Roberta Palkó, Dorottya Csányi, Zsuzsanna Riedl, Dávid Bajusz, György M. Keserű
    ChemMedChem, 2021, (in press)


  6. The G protein database, GproteinDb
    Gáspár Pándy-Szekeres, Mauricio Esguerra, Alexander S Hauser, Jimmy Caroli, Christian Munk, Steven Pilger, György M Keserű, Albert J Kooistra, David E Gloriam
    Nucleic Acids Research, 2021, (in press)


  7. Recent Advances in the Synthesis of Isothiocyanates Using Elemental Sulfur
    András Gy. Németh, Péter Ábrányi-Balogh
    Catalysts, 2021, 11 (9), 1081.


  8. Microwave-Assisted Ionic Liquid-Catalyzed Selective Monoesterification of Alkylphosphonic Acids—An Experimental and a Theoretical Study
    Nikoletta Harsági, Réka Henyecz, Péter Ábrányi-Balogh, László Drahos, György Keglevich
    Molecules, 2021, 26 (17), 5303.


  9. Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors
    Levente M. Mihalovits, György G. Ferenczy, György M. Keserű
    Computational and Structural Biotechnology Journal, 2021, 19, 4486-4496.


  10. Alcoholysis Versus Fission of the Ester Group During the Reaction of Dialkyl Phenylphosphonates in the Presence of Ionic Liquids
    Nikoletta Harsági, Csilla Bertha, Nóra Zsuzsa Kiss, Réka Henyecz, Petra Regina Varga, Péter Ábrányi-Balogh, László Drahos, György Keglevich
    Current Organic Chemistry, 2021, 25 (7), 842 - 848.


  11. Discovery of a Non-Nucleoside SETD2 Methyltransferase Inhibitor against Acute Myeloid Leukemia
    Dávid Bajusz, Zsolt Bognár, Jessica Ebner, Florian Grebien, György M. Keserű
    International Journal of Molecular Sciences, 2021, 22 (18), 10055.


  12. Fragment evolution for GPCRs: the role of secondary binding sites in optimization
    Florent Chevillard, Adam Kelemen, Jillian Baker, Vivien A Aranyodi, Frank Balzer, Peter Kolb, György Miklós Keserű
    Chemical Communications, 2021, 57, 10516-10519.


  13. The role of quantum chemistry in covalent inhibitor design
    Levente M. Mihalovits, György G. Ferenczy, György M. Keserű
    International Journal of Quantum Chemistry, 2021, (in press)


  14. Convenient Multicomponent One-Pot Synthesis of 2-Iminothiazolines and 2-Aminothiazoles Using Elemental Sulfur Under Aqueous Conditions
    András Gy. Németh, Bence Marlok, Dr. Attila Domján, Dr. Qinghe Gao, Dr. Xinya Han, Prof. György M. Keserű, Dr. Péter Ábrányi-Balogh
    European Journal of Organic Chemistry, 2021, 25, 3587-3597.


  15. Fragment-Based Optimization of Dihydropyrazino-Benzimidazolones as Metabotropic Glutamate Receptor-2 Positive Allosteric Modulators against Migraine
    György Szabó, Péter Erdélyi, Sándor Kolok, Mónika Vastag, Attila S. Halász, Istvánné Kis-Varga, György I. Lévay, Zoltán Béni, János Kóti, István Greiner, György M. Keserű
    Journal of Medicinal Chemistry, 2021, 64 (12), 8607-8620.


  16. Virtual Screening and Biochemical Testing of Borocycles as Immunoproteasome Inhibitors
    Levente Kollár, György Gábor Ferenczy, Matic Proj, Martina Gobec, Stanislav Gobec, Izidor Sosič, György Miklós Keserű
    Periodica Polytechnica Chemical Engineering, 2021, 65 (3), 292–298.


  17. Extended many-item similarity indices for sets of nucleotide and protein sequences
    Dávid Bajusz, Ramón Alain Miranda-Quintana, Anita Rácz, Károly Héberger
    Computational and Structural Biotechnology Journal, 2021, 19, 3628-3639.


  18. Machine learning models for classification tasks related to drug safety
    Anita Rácz, Dávid Bajusz, Ramón Alain Miranda-Quintana, Károly Héberger
    Molecular Diversity, 2021, 25, 1409-1424.


  19. Exploring protein hotspots by optimized fragment pharmacophores
    Dávid Bajusz, Warren S. Wade, Grzegorz Satała, Andrzej J. Bojarski, Janez Ilaš, Jessica Ebner, Florian Grebien, Henrietta Papp, Ferenc Jakab, Alice Douangamath, Daren Fearon, Frank von Delft, Marion Schuller, Ivan Ahel, Amanda Wakefield, Sándor Vajda, János Gerencsér, Péter Pallai, György M. Keserű
    Nature Communications, 2021, 12, 3201.


  20. Discrimination Ability of Assessors in Check-All-That-Apply Tests: Method and Product Development
    Attila Gere, Dávid Bajusz, Barbara Biró, Anita Rácz
    Foods, 2021, 10 (5), 1123.


  21. Controlling the selectivity of aminergic GPCR ligands from the extracellular vestibule
    Attila Egyed, Ádám A. Kelemen, Márton Vass, András Visegrády, Stephanie A. Thee, Zhiyong Wang, Chris de Graaf, Jose Brea, Maria Isabel Loza, Rob Leurs, György M.Keserű
    Bioorganic Chemistry, 2021, 111, 104832.


  22. Binding Mode Prediction and Virtual Screening Applications by Covalent Docking
    Andrea Scarpino, György G. Ferenczy, György M. Keserű
    In: Protein-Ligand Interactions and Drug Design (ed. Flavio Ballante), Springer, 2021, pp. 73-88.


  23. Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics
    Ramón Alain Miranda‑Quintana, Dávid Bajusz, Anita Rácz and Károly Héberger
    Journal of Cheminformatics, 2021, 13, 32.


  24. Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection
    Ramón Alain Miranda‑Quintana, Anita Rácz, Dávid Bajusz and Károly Héberger
    Journal of Cheminformatics, 2021, 13, 33.


  25. Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?
    Ramón Alain Miranda‐Quintana, Dávid Bajusz, Anita Rácz, Károly Héberger
    Molecular Informatics, 2021, 40, 2060017.


  26. Discovery of selective fragment-sized immunoproteasome inhibitors
    Levente Kollár, Martina Gobec, Bence Szilágyi, Matic Proj, Damijan Knez, Péter Ábrányi-Balogh, László Petri, Tímea Imre, Dávid Bajusz, György G. Ferenczy, Stanislav Gobec, György M. Keserű, Izidor Sosič
    European Journal of Medicinal Chemistry, 2021, 219, 113455.


  27. Vinylation of α-Aminoazoles with Triethylamine: A General Strategy to Construct Azolo[1,5-a]pyrimidines with a Nonsubstituted Ethylidene Fragment
    Qinghe Gao, Zhenhua Sun, Qinfei Xia, Ruonan Li, Wenlong Wang, Siwei Ma, Yixin Chai, Manman Wu, Wei Hu, Péter Ábrányi-Balogh, György M. Keserű, and Xinya Han
    Organic Letters, 2021, 23 (7), 2664-2669.


  28. Synthesis and characterization of new fluorescent boro-β-carboline dyes
    Dénes Szepesi Kovács, Imre Hajdu, Gergely Mészáros, Lucia Wittner, Domokos Meszéna, Estilla Zsófia Tóth, Zita Hegedűs, Ivan Ranđelović, József Tóvári, Tímea Szabó, Bence Szilágyi, Mátyás Milen, György Miklós Keserű, Péter Ábrányi-Balogh
    RSC Advances, 2021, 11, 12802-12807.


  29. Assessment of Tractable Cysteines for Covalent Targeting by Screening Covalent Fragments
    László Petri, Dr. Péter Ábrányi‐Balogh, Dr. Imre Tímea, Dr. Gyula Pálfy, Prof. Dr. András Perczel, Dr. Damijan Knez, Dr. Martina Hrast, Dr. Martina Gobec, Dr. Izidor Sosič, Dr. Kinga Nyíri, Prof. Dr. Beáta G. Vértessy, Niklas Jänsch, Charlotte Desczyk, Prof. Dr. Franz‐Josef Meyer‐Almes, Iza Ogris, Dr. Simona Golič Grdadolnik, Luca Giacinto Iacovino, Prof. Dr. Claudia Binda, Prof. Dr. Stanislav Gobec, Prof. Dr. György M. Keserű
    ChemBioChem, 2021, 22 (4), 743-753.


  30. Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification
    Anita Rácz, Dávid Bajusz, Károly Héberger
    Molecules, 2021, 26 (4), 1111.


  31. WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors
    Andrea Scarpino, László Petri, Damijan Knez, Tímea Imre, Péter Ábrányi-Balogh, György G. Ferenczy, Stanislav Gobec and György M. Keserű
    Journal of Computer-Aided Molecular Design, 2021, in press


  32. Effect of An 84-bp Deletion of the Receptor-Binding Domain on the ACE2 Binding Affinity of the SARS-CoV-2 Spike Protein: An In Silico Analysis
    Gábor Kemenesi, Gábor Endre Tóth, Dávid Bajusz, György M. Keserű, Gabriella Terhes, Katalin Burián, Safia Zeghbib, Balázs A. Somogyi, Ferenc Jakab
    Genes, 2021, 12 (2), 194.


  33. Novel potent (dihydro)benzofuranyl piperazines as human histamine receptor ligands – Functional characterization and modeling studies on H3 and H4 receptors
    Michelle F. Corrêa, André L. Balico-Silva, Dóra J. Kiss, Gustavo A.B. Fernandes, Jhonatan C. Maraschin, Lucas T. Parreiras-e-Silva, Marina T. Varela, Sarah C. Simões, Michel Bouvier, György M. Keserű, Claudio M. Costa-Neto, João Paulo S. Fernandes
    Bioorganic & Medicinal Chemistry, 2021, 30, 115924.


  34. GPCRdb in 2021: integrating GPCR sequence, structure and function
    Albert J Kooistra, Stefan Mordalski, Gáspár Pándy-Szekeres, Mauricio Esguerra, Alibek Mamyrbekov, Christian Munk, György M Keserű, David E Gloriam
    Nucleic Acids Research, 2021, 49 (D1), D335-D343.


  35. Continuous-Flow Synthesis of Thioureas, Enabled by Aqueous Polysulfide Solution
    András Gy. Németh, Renáta Szabó, György Orsy, István M. Mándity, György M. Keserű, Péter Ábrányi-Balogh
    Molecules, 2021, 26 (2), 303.


  36. Allosteric Molecular Switches in Metabotropic Glutamate Receptors
    Zoltán Orgován, György G. Ferenczy, György M. Keserű
    ChemMedChem, 2021, 16 (1), 81-93.


  37. Multicriteria decision making for evergreen problems in food science by sum of ranking differences
    Attila Gere, Anita Rácz, Dávid Bajusz, Károly Héberger
    Food Chemistry, 2021, 344, 128617.


  38. Chromatography‐Free Multicomponent Synthesis of Thioureas Enabled by Aqueous Solution of Elemental Sulfur
    András Gy. Németh, Renáta Szabó, Attila Domján, György M. Keserű, Péter Ábrányi‐Balogh
    ChemistryOpen, 2021, 10, 16-27.


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