Mu.Ta.Lig - COST ACTION CA15135

Scientific Publications

Please, add the following sentence for any scientific publication related to the MuTaLig Cost Action: “This Article is based upon work from COST Action CA15135, supported by COST.”

After publication of a contribution related to the Mu.Ta.Lig COST Action please send the citation as formatted in the first paper to and to



  1. Reis, J.; Cagide, F.; Chavarria, D.; Silva, T.; Fernandes, C.; Gaspar, A.; Uriarte, E.; Remião, F.; Alcaro, S.; Ortuso, F.; Borges, F. Discovery of New Chemical Entities for Old Targets: Insights on the Lead Optimization of Chromone-Based Monoamine Oxidase B (MAO-B) Inhibitors. Journal of Medicinal Chemistry 2016, 59, 5879–5893.
  2. Silva, T.; Mohamed, T.; Shakeri, A.; Rao, P. P. N.; Martínez-González, L.; Pérez, D. I.; Martínez, A.; Valente, M. J.; Garrido, J.; Uriarte, E.; Serrao, P.; Soares-da-Silva, P.; Remiao, F.; Borges, F. Development of Blood–Brain Barrier Permeable Nitrocatechol-Based Catechol O-Methyltransferase Inhibitors with Reduced Potential for Hepatotoxicity. Journal of Medicinal Chemistry 2016, 59, 7584–7597.
  3. Kahraman, D. C.; Hanquet, G.; Jeanmart, L.; Lanners, S.; Šramel, P.; Boháč, A.; Cetin-Atalay, R. Quinoides and VEGFR2 TKIs Influence the Fate of Hepatocellular Carcinoma and Its Cancer Stem Cells. MedChemComm 2017, 8, 81–87.
  4. Yetik-Anacak, G.; Sevin, G.; Ozzayım, O.; Dereli, M. V.; Ahmed, A. Hydrogen Sulfide: A Novel Mechanism for the Vascular Protection by Resveratrol under Oxidative Stress in Mouse Aorta. Vascular Pharmacology 2016, 87, 76–82.
  5. Khanfar, M. A.; Affini, A.; Lutsenko, K.; Nikolic, K.; Butini, S.; Stark, H. Multiple Targeting Approaches on Histamine H3 Receptor Antagonists. Frontiers in Neuroscience 2016, 10, 1-17.
  6. Butini, S.; Nikolic, K.; Kassel, S.; Brückmann, H.; Filipic, S.; Agbaba, D.; Gemma, S.; Brogi, S.; Brindisi, M.; Campiani, G.; Stark, H. Polypharmacology of Dopamine Receptor Ligands. Progress in Neurobiology 2016, 142, 68–103.
  7. Sadek, B. S.; Saad, A.; Latacz, G.; Kuder, K.; Olejarz, A.; Karcz, T.; Stark, H.; Kiec´-Kononowicz, K. Non-Imidazole-Based Histamine H3 Receptor Antagonists with Anticonvulsant Activity in Different Seizure Models in Male Adult Rats. Drug Design, Development and Therapy 2016, 10, 3879–3898.
  8. Vogt, D.; Stark, H. Therapeutic Strategies and Pharmacological Tools Influencing S1P Signaling and Metabolism. Medicinal Research Reviews 2016, 37 (1), 3–51.
  9. Costa, G.; Rocca, R.; Moraca, F.; Talarico, C.; Romeo, I.; Ortuso, F.; Alcaro, S.; Artese, A. A Comparative Docking Strategy to Identify Polyphenolic Derivatives as Promising Antineoplastic Binders of G-Quadruplex DNAc-Mycandbcl-2Sequences. Molecular Informatics 2016, 35, 391–402.
  10. Costa, G.; Gidaro, M. C.; Vullo, D.; Supuran, C. T.; Alcaro, S. Active Components of Essential Oils as Anti-Obesity Potential Drugs Investigated by in Silico Techniques. Journal of Agricultural and Food Chemistry 2016, 64, 5295–5300.


  1. Murár, M.; Dobiaš, J.; Šramel, P.; Addová, G.; Hanquet, G.; Boháč, A. Novel CLK1 Inhibitors Based on N-Aryloxazol-2-Amine Skeleton – A Possible Way to Dual VEGFR2 TK/CLK Ligands. European Journal of Medicinal Chemistry 2017, 126, 754–761.
  2. Rocca, R.; Moraca, F.; Costa, G.; Nadai, M.; Scalabrin, M.; Talarico, C.; Distinto, S.; Maccioni, E.; Ortuso, F.; Artese, A.; Alcaro, S.; Richter, SN. Identification of G-Quadruplex DNA/RNA Binders: Structure-Based Virtual Screening and Biophysical Characterization. Biochimica et Biophysica Acta (BBA) – General Subjects 2017, 1861, 1329–1340.
  3. Hroch, L.; Guest, P.; Benek, O.; Soukup, O.; Janockova, J.; Dolezal, R.; Kuca, K.; Aitken, L.; Smith, T. K.; Gunn-Moore, F.; Zala, D.; Ramsay, RR.; Musilek, K. Synthesis and Evaluation of Frentizole-Based Indolyl Thiourea Analogues as MAO/ABAD Inhibitors for Alzheimer’s Disease Treatment. Bioorganic & Medicinal Chemistry 2017, 25, 1143–1152.
  4. Moraca, F.; Amato, J.; Ortuso, F.; Artese, A.; Pagano, B.; Novellino, E.; Alcaro, S.; Parrinello, M.; Limongelli, V. Ligand Binding to Telomeric G-Quadruplex DNA Investigated by Funnel-Metadynamics Simulations. Proceedings of the National Academy of Sciences 2017, 114, E2136–E2145.
  5. Alaoui, S.; Dufies, M.; Driowya, M.; Demange, L.; Bougrin, K.; Robert, G.; Auberger, P.; Pagès, G.; Benhida, R. Synthesis and Anti-Cancer Activities of New Sulfonamides 4-Substituted-Triazolyl Nucleosides. Bioorganic & Medicinal Chemistry Letters 2017, 27, 1989–1992.
  6. Sonar, V. P.; Corona, A.; Distinto, S.; Maccioni, E.; Meleddu, R.; Fois, B.; Floris, C.; Malpure, N. V.; Alcaro, S.; Tramontano, E.; Cottiglia, F. Natural Product-Inspired Esters and Amides of Ferulic and Caffeic Acid as Dual Inhibitors of HIV-1 Reverse Transcriptase. European Journal of Medicinal Chemistry 2017, 130, 248–260.
  7. Cruz-Monteagudo, M.; Schürer, S.; Tejera, E.; Pérez-Castillo, Y.; Medina-Franco, J. L.; Sánchez-Rodríguez, A.; Borges, F. Systemic QSAR and Phenotypic Virtual Screening: Chasing Butterflies in Drug Discovery. Drug Discovery Today 2017, 22, 994–1007.
  8. Smirnovienė, J.; Smirnovas, V.; Matulis, D. Picomolar Inhibitors of Carbonic Anhydrase: Importance of Inhibition and Binding Assays. Analytical Biochemistry 2017, 522, 61–72.
  9. Zubrienė, A.; Smirnov, A.; Dudutienė, V.; Timm, D. D.; Matulienė, J.; Michailovienė, V.; Zakšauskas, A.; Manakova, E.; Gražulis, S.; Matulis, D. Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem 2016, 12, 161–176.
  10. Vaškevičienė, I.; Paketurytė, V.; Zubrienė, A.; Kantminienė, K.; Mickevičius, V.; Matulis, D. N -Sulfamoylphenyl- and N -Sulfamoylphenyl- N -Thiazolyl-β-Alanines and Their Derivatives as Inhibitors of Human Carbonic Anhydrases. Bioorganic Chemistry 2017, 75, 16–29.
  11. Tejera, E.; Cruz-Monteagudo, M.; Burgos, G.; Sánchez, M.-E.; Sánchez-Rodríguez, A.; Pérez-Castillo, Y.; Borges, F.; Cordeiro, M. N. D. S.; Paz-y-Miño, C.; Rebelo, I. Consensus Strategy in Genes Prioritization and Combined Bioinformatics Analysis for Preeclampsia Pathogenesis. BMC Medical Genomics 2017, 10, 1-19.
  12. Fonseca, A.; Reis, J.; Silva, T.; Matos, M. J.; Bagetta, D.; Ortuso, F.; Alcaro, S.; Uriarte, E.; Borges, F. Coumarin versus Chromone Monoamine Oxidase B Inhibitors: Quo Vadis? Journal of Medicinal Chemistry 2017, 60, 7206–7212.
  13. Sánchez-Rodríguez, A.; Pérez-Castillo, Y.; Schürer, S. C.; Nicolotti, O.; Mangiatordi, G. F.; Borges, F.; Cordeiro, M. N. D. S.; Tejera, E.; Medina-Franco, J. L.; Cruz-Monteagudo, M. From Flamingo Dance to (Desirable) Drug Discovery: A Nature-Inspired Approach. Drug Discovery Today 2017, 22, 1489–1502.
  14. Reis, J.; Gaspar, A.; Milhazes, N.; Borges, F. Chromone as a Privileged Scaffold in Drug Discovery: Recent Advances. Journal of Medicinal Chemistry 2017, 60, 7941–7957.
  15. Panek, D.; Wichur, T.; Godyń, J.; Pasieka, A.; Malawska, B. Advances toward Multifunctional Cholinesterase and β-Amyloid Aggregation Inhibitors. Future Medicinal Chemistry 2017, 9, 1835–1854.
  16. Krátký, M.; Dzurková, M.; Janoušek, J.; Konečná, K.; Trejtnar, F.; Stolaříková, J.; Vinšová, J. Sulfadiazine Salicylaldehyde-Based Schiff Bases: Synthesis, Antimicrobial Activity and Cytotoxicity. Molecules 2017, 22, 1573.
  17. Sestito, S.; Nesi, G.; Pi, R.; Macchia, M.; Rapposelli, S. Hydrogen Sulfide: A Worthwhile Tool in the Design of New Multitarget Drugs. Frontiers in Chemistry 2017, 5.
  18. Oliveira, C.; Benfeito, S.; Fernandes, C.; Cagide, F.; Silva, T.; Borges, F. NO and HNO Donors, Nitrones, and Nitroxides: Past, Present, and Future. Medicinal Research Reviews 2017, 38, 1159–1187.
  19. Seck, R.; Gassama, A.; Nour, M.; Demange, L.; Cavé, C. Asymmetric Synthesis of Glutamate Derivatives. Arkivoc 2017, 2017, 51–62.
  20. Palomino-Schätzlein, M.; Montaño, M.; Escrig, P.; Boira, H.; Corma, A.; Pineda-Lucena, A.; Primo, J.; Cabedo, N. Identification of Bioactive Compounds in Polar and Nonpolar Extracts of Araujia Sericifera. Planta Medica International Open 2017, 4, e93–e103.
  21. Dagan-Wiener, A.; Nissim, I.; Ben Abu, N.; Borgonovo, G.; Bassoli, A.; Niv, M. Y. Bitter or Not? BitterPredict, a Tool for Predicting Taste from Chemical Structure. Scientific Reports 2017, 7.
  22. Kretschmer, S. B. M.; Woltersdorf, S.; Vogt, D.; Lillich, F. F.; Rühl, M.; Karas, M.; Maucher, I. V.; Roos, J.; Häfner, A.-K.; Kaiser, A.; Wurglics, M.; Schubert-Zsilavecz, M.; Angioni, C.; Geisslinger. G.; Stark, H.; Steinhilber, D.; Hofmanna, B. Characterization of the Molecular Mechanism of 5-Lipoxygenase Inhibition by 2-Aminothiazoles. Biochemical Pharmacology 2017, 123, 52–62.
  23. Hagenow, S.; Stasiak, A.; Ramsay, R. R.; Stark, H. Ciproxifan, a Histamine H3 Receptor Antagonist, Reversibly Inhibits Monoamine Oxidase A and B. Scientific Reports 2017, 7.
  24. Frank, A.; Abu-Lafi, S.; Adawi, A.; Schwed, J. S.; Stark, H.; Rayan, A. From Medicinal Plant Extracts to Defined Chemical Compounds Targeting the Histamine H4 Receptor: Curcuma Longa in the Treatment of Inflammation. Inflammation Research 2017, 66, 923–929.
  25. Bautista-Aguilera, Ó. M.; Hagenow, S.; Palomino-Antolin, A.; Farré-Alins, V.; Ismaili, L.; Joffrin, P.-L.; Jimeno, M. L.; Soukup, O.; Janočková, J.; Kalinowsky, L.; Proschak, E.; Iriepa, I.; Moraleda, I.; Schwed, J. S.; Romero Martínez, A.; López-Muñoz, F.; Chioua, M.; Egea, J.; Ramsay, R. R.; Marco-Contelles, J.; Stark, H. Multitarget-Directed Ligands Combining Cholinesterase and Monoamine Oxidase Inhibition with Histamine H3 R Antagonism for Neurodegenerative Diseases. Angewandte Chemie International Edition 2017, 56, 12765–12769.
  26. Ellul, C.; Shoemake, C. Design of Novel Compounds with the Potential of Dual PPARγ/α Modulation for the Management of Metabolic Syndrome. Nuclear Receptor Research 2017, 4, 1-16.
  27. Gaudio, E.; Paduano, F.; Pinton, S.; D’Agostino, S.; Rocca, R.; Costa, G.; Ngankeu, A.; Aqeilan, R. I.; Croce, C. M.; Bertoni, F.; Alcaro, S.; Trapasso, F. TCL1A Interacts with TP63 and Enhances the Survival of Raji Burkitt Lymphoma Cell Line. British Journal of Haematology 2017, 183, 509–512.
  28. Jeřábek, J.; Uliassi, E.; Guidotti, L.; Korábečný, J.; Soukup, O.; Sepsova, V.; Hrabinova, M.; Kuča, K.; Bartolini, M.; Peña-Altamira, L.E.; Petralla, S.; Monti, B.; Roberti, M.; Bolognesi, M.L. Tacrine-Resveratrol Fused Hybrids as Multi-Target-Directed Ligands against Alzheimer’s Disease. European Journal of Medicinal Chemistry 2017, 127, 250–262.
  29. Tarantelli, C.; Gaudio, E.; Arribas, AJ.; Kwee, I.; Hillmann, P.; Rinaldi, A.; Cascione, L.; Spriano, F.; Bernasconi, E.; Guidetti, F.; Carrassa, L.; Pittau, R.; Beaufils, F.; Ritschard, R.; Rageot, D.; Sele, A.; Dossena, B.; Rossi, FM.; Zucchetto, A.; Taborelli, M.; Gattei, V.; Rossi, D.; Stathis, A.; Stussi, G.; Broggini, M.; Wymann, MP.; Wicki, A.; Zucca, E.; Cmiljanovic, V.; Fabbro, D.; Bertoni, F. PQR309 Is a Novel Dual PI3K/mTOR Inhibitor with Preclinical Antitumor Activity in Lymphomas as a Single Agent and in Combination Therapy. Clinical Cancer Research 2017, 24, 120–129.
  30. Maruca, A.; Moraca, F.; Rocca, R.; Molisani, F.; Alcaro, F.; Gidaro, MC.; Alcaro, S.; Costa, G.; Ortuso, F. Chemoinformatic Database Building and in Silico Hit-Identification of Potential Multi-Targeting Bioactive Compounds Extracted from Mushroom Species. Molecules 2017, 22, 1571-.
  31. Rocca, R.; Talarico, C.; Moraca, F.; Costa, G.; Romeo, I.; Ortuso, F.; Alcaro, S.; Artese, A. Molecular Recognition of a Carboxy Pyridostatin toward G-Quadruplex Structures: Why Does It Prefer RNA? Chemical Biology & Drug Design 2017, 90, 919–925.


  1. Bahia, M. S.; Nissim, I.; Niv, M. Y. Bitterness Prediction in-Silico : A Step towards Better Drugs. International Journal of Pharmaceutics 2018, 536, 526–529.
  2. Liu, W.-Q.; Lepelletier, Y.; Montès, M.; Borriello, L.; Jarray, R.; Grépin, R.; Leforban, B.; Loukaci, A.; Benhida, R.; Hermine, O.; Dofour, S.; Pages, G.; Garbay, C.; Raynaud, F.; Hadj-Slimane, R.; Demange, L. NRPa-308, a New Neuropilin-1 Antagonist, Exerts in Vitro Anti-Angiogenic and Anti-Proliferative Effects and in Vivo Anti-Cancer Effects in a Mouse Xenograft Model. Cancer Letters 2018, 414, 88–98.
  3. Nkizinkiko, Y.; Desantis, J.; Koivunen, J.; Haikarainen, T.; Murthy, S.; Sancineto, L.; Massari, S.; Ianni, F.; Obaji, E.; Loza, M. I.; Pihlajaniemi, T.; Brea, J.; Tabarrini, O.; Leh, L. 2-Phenylquinazolinones as Dual-Activity Tankyrase-Kinase Inhibitors. Scientific Reports 2018, 8. 1-10.
  4. Guryn, R.; Staszewski, M.; Stasiak, A.; McNaught Flores, D.; Fogel, W.; Leurs, R.; Walczyński, K. Non-Imidazole Histamine H3 Ligands. Part VII. Synthesis, In Vitro and In Vivo Characterization of 5-Substituted-2-Thiazol-4-N-Propylpiperazines. Molecules 2018, 23, 326-345.
  5. Ramsay, R. R.; Popovic-Nikolic, M. R.; Nikolic, K.; Uliassi, E.; Bolognesi, M. L. A Perspective on Multi-Target Drug Discovery and Design for Complex Diseases. Clinical and Translational Medicine 2018, 7, 1-14.
  6. Panek, D.; Więckowska, A.; Pasieka, A.; Godyń, J.; Jończyk, J.; Bajda, M.; Knez, D.; Gobec, S.; Malawska, B. Design, Synthesis, and Biological Evaluation of 2-(Benzylamino-2-Hydroxyalkyl)Isoindoline-1,3-Diones Derivatives as Potential Disease-Modifying Multifunctional Anti-Alzheimer Agents. Molecules 2018, 23, 347.
  7. Panek, D.; Więckowska, A.; Jończyk, J.; Godyń, J.; Bajda, M.; Wichur, T.; Pasieka, A.; Knez, D.; Pišlar, A.; Korabecny, J.; Soukup, O.; Sepsova, V.; Sabaté, R.; Kos, J.; Gobec, S.; Malawska, B. Design, Synthesis, and Biological Evaluation of 1-Benzylamino-2-Hydroxyalkyl Derivatives as New Potential Disease-Modifying Multifunctional Anti-Alzheimer’s Agents. ACS Chemical Neuroscience 2018, 9, 1074–1094.
  8. Garcia-Sosa, A. T. Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual Libraries. Current Computer-Aided Drug Design 2018, 14, 131–141.
  9. Ortuso F.; Bagetta, D.; Maruca, A.; Talarico, C.; Bolognesi, ML.; Haider, N.; Borges, F.; Bryant, S.; Langer, T.; Senderowitz, H.; Alcaro S. The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing. Frontiers in Chemistry 2018, 6, 1-6.
  10. Yosipof, A.; Guedes, R. C.; García-Sosa, A. T. Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category. Frontiers in Chemistry 2018, 6.
  11. Gandini, A.; Bartolini, M.; Tedesco, D.; Martinez-Gonzalez, L.; Roca, C.; Campillo, N. E.; Zaldivar-Diez, J.; Perez, C.; Zuccheri, G.; Miti, A.; Feoli, A.; Castellano, S.; Petralla, S.; Monti, B.; Rossi, M.; Moda, F.; Legname, G.; Martinez, A.; Bolognesi, M. L. Tau-Centric Multitarget Approach for Alzheimer’s Disease: Development of First-in-Class Dual Glycogen Synthase Kinase 3β and Tau-Aggregation Inhibitors. Journal of Medicinal Chemistry 2018, 61, 7640–7656.
  12. Borges, A.; Simões, M.; Todorović, T.; Filipović, N.; García-Sosa, A. Cobalt Complex with Thiazole-Based Ligand as New Pseudomonas Aeruginosa Quorum Quencher, Biofilm Inhibitor and Virulence Attenuator. Molecules 2018, 23, 1385-1400.
  13. Reis, J.; Manzella, N.; Cagide, F.; Mialet-Perez, J.; Uriarte, E.; Parini, A.; Borges, F.; Binda, C. Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis. Journal of Medicinal Chemistry 2018, 61, 4203–4212.
  14. Oliveira, C.; Cagide, F.; Teixeira, J.; Amorim, R.; Sequeira, L.; Mesiti, F.; Silva, T.; Garrido, J.; Remião, F.; Vilar, S.; Uriarte, E.; Oliveira, P.J.; Borges, F. Hydroxybenzoic Acid Derivatives as Dual-Target Ligands: Mitochondriotropic Antioxidants and Cholinesterase Inhibitors. Frontiers in Chemistry 2018, 6.
  15. Fernandes, C.; Martins, C.; Fonseca, A.; Nunes, R.; Matos, M. J.; Silva, R.; Garrido, J.; Sarmento, B.; Remião, F.; Otero-Espinar, F. J.; Uriarte, E.; Borges F. PEGylated PLGA Nanoparticles As a Smart Carrier to Increase the Cellular Uptake of a Coumarin-Based Monoamine Oxidase B Inhibitor. ACS Applied Materials & Interfaces 2018, 10, 39557–39569.
  16. Reis, J.; Cagide, F.; Valencia, M.E.; Teixeira, J.; Bagetta, D.; Pérez, C.; Uriarte, E.; Oliveira, P.J.; Ortuso, F.; Alcaro, S.; Rodríguez-Franco, M.I.; Borges, F. Multi-Target-Directed Ligands for Alzheimer’s Disease: Discovery of Chromone-Based Monoamine Oxidase/Cholinesterase Inhibitors. European Journal of Medicinal Chemistry 2018, 158, 781–800.
  17. Marzag, H.; Zerhouni, M.; Tachallait, H.; Demange, L.; Robert, G.; Bougrin, K.; Auberger, P.; Benhida, R. Modular Synthesis of New C -Aryl-Nucleosides and Their Anti-CML Activity. Bioorganic & Medicinal Chemistry Letters 2018, 28, 1931–1936.
  18. Tachallait, H.; Bouyahya, A.; Talha, A.; Bakri, Y.; Dakka, N.; Demange, L.; Benhida, R.; Bougrin, K. Concise Synthesis and Antibacterial Evaluation of Novel 3-(1,4-Disubstituted-1,2,3-Triazolyl)uridine Nucleosides. Archiv der Pharmazie 2018, 351, 1800204.
  19.  Alachkar, A.; Łażewska, D.; Latacz, G.; Frank, A.; Siwek, A.; Lubelska, A.; Honkisz-Orzechowska, E.; Handzlik, J.; Stark, H.; Kieć-Kononowicz, K.; Sadek, B.; Studies on Anticonvulsant Effects of Novel Histamine H3R Antagonists in Electrically and Chemically Induced Seizures in Rats. International Journal of Molecular Sciences 2018, 19, 3386-3405.
  20. Alachkar, A.; Latacz, G.; Siwek, A.; Lubelska, A.; Honkisz, E.; Gryboś, A.; Łażewska, D.; Handzlik, J.; Stark, H.; Kieć-Kononowicz, K.; Sadek, B.; Anticonvulsant Evaluation of Novel Non-Imidazole Histamine H3R Antagonists in Different Convulsion Models in Rats. Pharmacology Biochemistry and Behavior 2018, 170, 14–24.
  21. Eissa, N.; Khan, N.; Ojha, S. K.; Łazewska, D.; Kieć-Kononowicz, K.; Sadek, B. The Histamine H3 Receptor Antagonist DL77 Ameliorates MK801-Induced Memory Deficits in Rats. Frontiers in Neuroscience 2018, 12.
  22. Eissa, N.; Jayaprakash, P.; Azimullah, S.; Ojha, S. K.; Al-Houqani, M.; Jalal, F. Y.; Łażewska, D.; Kieć-Kononowicz, K.; Sadek, B. The Histamine H3R Antagonist DL77 Attenuates Autistic Behaviors in a Prenatal Valproic Acid-Induced Mouse Model of Autism. Scientific Reports 2018, 8, 1-15.
  23. Łażewska, D.; Kaleta, M.; Hagenow, S.; Mogilski, S.; Latacz, G.; Karcz, T.; Lubelska, A.; Honkisz, E.;  Handzlik, J.; Reiner, D.; Satała, G.; Filipek, B.; Stark, H.; Kieć-Kononowicz, K.; Novel Naphthyloxy Derivatives – Potent Histamine H3 Receptor Ligands. Synthesis and Pharmacological Evaluation. Bioorganic & Medicinal Chemistry 2018, 26, 2573–2585.
  24. Schoeder, C. T.; Kaleta, M.; Mahardhika, A. B.; Olejarz-Maciej, A.; Łażewska, D.; Kieć-Kononowicz, K.; Müller, C. E. Structure-Activity Relationships of Imidazothiazinones and Analogs as Antagonists of the Cannabinoid-Activated Orphan G Protein-Coupled Receptor GPR18. European Journal of Medicinal Chemistry 2018, 155, 381–397.
  25. Łażewska, D.; Olejarz-Maciej, A.; Kaleta, M.; Bajda, M.; Siwek, A.; Karcz, T.; Doroz-Płonka, A.; Cichoń, U.; Kuder, K.; Kieć-Kononowicz, K. 4-Tert-Pentylphenoxyalkyl Derivatives – Histamine H3 Receptor Ligands and Monoamine Oxidase B Inhibitors. Bioorganic & Medicinal Chemistry Letters 2018, 28, 3596–3600.
  26. Roman, B. I.; Guedes, R. C.; Stevens, C. V.; García-Sosa, A. T. Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin. Frontiers in Chemistry 2018, 6.
  27. Elshaflu, H.; Todorović, T. R.; Nikolić, M.; Lolić, A.; Višnjevac, A.; Hagenow, S.; Padrón, J. M.; García-Sosa, A. T.; Djordjević, I. S.; Grubišić, S.; Stark, H.; Filipović, NR. Selenazolyl-Hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-Silico Studies. Frontiers in Chemistry 2018, 6, 1-18.
  28. Koch, P.; Brunschweiger, A.; Namasivayam, V.; Ullrich, S.; Maruca, A.; Lazzaretto, B.; Küppers, P.; Hinz, S.; Hockemeyer, J.; Wiese, M.; Heer, J.; Alcaro, S.; Kiec-Kononowicz, K.; Müller. CE. Probing Substituents in the 1- and 3-Position: Tetrahydropyrazino-Annelated Water-Soluble Xanthine Derivatives as Multi-Target Drugs With Potent Adenosine Receptor Antagonistic Activity. Frontiers in Chemistry 2018, 6, 1-28.
  29. Carradori, S.; Ortuso, F.; Petzer, A.; Bagetta, D.; De Monte, C.; Secci, D.; De Vita, D.; Guglielmi, P.; Zengin, G.; Aktumsek, A.; Alcaro, S.; Petzer, J. P. Design, Synthesis and Biochemical Evaluation of Novel Multi-Target Inhibitors as Potential Anti-Parkinson Agents. European Journal of Medicinal Chemistry 2018, 143, 1543–1552.


  1. Uliassi, E.; Peña-Altamira, LE.; Morales, AV.; Massenzio, F.; Petralla, S.; Rossi, M.; Roberti, M.; Martinez Gonzalez, L.; Martinez, A.; Monti, B.; Bolognesi, ML. A Focused Library of Psychotropic Analogues with Neuroprotective and Neuroregenerative Potential. ACS Chemical Neuroscience 2019, 10, 279–294.
  2. Alcaro, S.; Bolognesi, M. L.; García-Sosa, A. T.; Rapposelli, S. Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation. Frontiers in Chemistry 2019, 7, 1-2.
  3. Puszko, A. K.; Sosnowski, P.; Tymecka, D.; Raynaud, F.; Hermine, O.; Lepelletier, Y.; Misicka, A. Neuropilin-1 Peptide-like Ligands with Proline Mimetics, Tested Using the Improved Chemiluminescence Affinity Detection Method. MedChemComm 2019, 10, 332–340.
  4. Benfeito, S.; Oliveira, C.; Fernandes, C.; Cagide, F.; Teixeira, J.; Amorim, R.; Garrido, J.; Martins, C.; Sarmento, B.; Silva, R.; Remião, F.; Uriarte, E.; Oliveira, P.J.; Borges, F. Fine-Tuning the Neuroprotective and Blood-Brain Barrier Permeability Profile of Multi-Target Agents Designed to Prevent Progressive Mitochondrial Dysfunction. European Journal of Medicinal Chemistry 2019, 167, 525–545.
  5. Oliveira, I. M.; Borges, A.; Borges, F.; Simões, M. Repurposing Ibuprofen to Control Staphylococcus Aureus Biofilms. European Journal of Medicinal Chemistry 2019, 166, 197–205.
  6. Tachallait, H.; Safir Filho, M.; Marzag, H.; Bougrin, K.; Demange, L.; Martin, A. R.; Benhida, R. A Straightforward and Versatile FeCl3 Catalyzed Friedel–Crafts C-Glycosylation Process. Application to the Synthesis of New Functionalized C-Nucleosides. New Journal of Chemistry 2019, 43 (14), 5551–5558.
  7. Dufies, M.; Grytsai, O.; Ronco, C.; Camara, O.; Ambrosetti, D.; Hagege, A.; Parola, J.; Mateo, L.; Ayrault, M.; Giuliano, S.; Grépin, R.; Lagarde, N.; Montès, M.; Auberger, P.; Demange, L.; Pagès, G.; Benhida, R. New CXCR1/CXCR2 Inhibitors Represent an Effective Treatment for Kidney or Head and Neck Cancers Sensitive or Refractory to Reference Treatments. Theranostics 2019, 9, 5332–5346.
  8. Łażewska, D.; Mogilski, S.; Hagenow, S.; Kuder, K.; Głuch-Lutwin, M.; Siwek, M.; Więcek, M.; Kaleta, M.; Seibel, U.; Buschauer, A.; Filipek, B.; Stark, H.; Kieć-Kononowicz, K. Alkyl Derivatives of 1,3,5-Triazine as Histamine H4 Receptor Ligands. Bioorganic & Medicinal Chemistry 2019, 27, 1254–1262.
  9. Alachkar, A.; Khan, N.; Łażewska, D.; Kieć-Kononowicz, K.; Sadek, B. Histamine H3 Receptor Antagonist E177 Attenuates Amnesia Induced by Dizocilpine without Modulation of Anxiety-like Behaviors in Rats. Neuropsychiatric Disease and Treatment 2019, 15, 531–542.
  10. Alachkar, A.; Azimullah, S.; Ojha, S. K.; Beiram, R.; Łażewska, D.; Kieć-Kononowicz, K.; Sadek, B. The Neuroprotective Effects of Histamine H3 Receptor Antagonist E177 on Pilocarpine-Induced Status Epilepticus in Rats. Molecules 2019, 24, 4106.
  11. Eissa, N.; Azimullah, S.; Jayaprakash, P.; Jayaraj, RL.; Reiner, D.; Ojha, SK.; Beiram, R.; Stark, H.; Łażewska, D.; Kieć-Kononowicz, K.; Sadek, B. The Dual-Active Histamine H3 Receptor Antagonist and Acetylcholine Esterase Inhibitor E100 Ameliorates Stereotyped Repetitive Behavior and Neuroinflammmation in Sodium Valproate Induced Autism in Mice. Chemico-Biological Interactions 2019, 312, 108775.
  12. Puszko, A. K.; Sosnowski, P.; Pułka-Ziach, K.; Hermine, O.; Hopfgartner, G.; Lepelletier, Y.; Misicka, A. Urea Moiety as Amide Bond Mimetic in Peptide-like Inhibitors of VEGF-A165/NRP-1 Complex. Bioorganic & Medicinal Chemistry Letters 2019, 29 (17), 2493–2497.
  13. Matos, M. J.; Vilar, S.; Vazquez-Rodriguez, S.; Kachler, S.; Klotz, K.-N.; Buccioni, M.; Delogu, G.; Santana, L.; Uriarte, E.; Borges, F. Structure-Based Optimization of Coumarin hA3 Adenosine Receptor Antagonists. Journal of Medicinal Chemistry 2019, 63 (5), 2577–2587.
  14. Mesiti, F.; Chavarria, D.; Gaspar, A.; Alcaro, S.; Borges, F. The Chemistry Toolbox of Multitarget-Directed Ligands for Alzheimer’s Disease. European Journal of Medicinal Chemistry 2019, 181, 111572.
  15. Oliveira, C.; Bagetta, D.; Cagide, F.; Teixeira, J.; Amorim, R.; Silva, T.; Garrido, J.; Remião, F.; Uriarte, E.; Oliveira, P. J.; Alcaro, S.; Ortuso, F.; Borges, F. Benzoic Acid-Derived Nitrones: A New Class of Potential Acetylcholinesterase Inhibitors and Neuroprotective Agents. European Journal of Medicinal Chemistry 2019, 174, 116–129.
  16. Silva, T.; Mohamed, T.; Shakeri, A.; Rao, P. P. N.; Soares da Silva, P.; Remião, F.; Borges, F. Repurposing Nitrocatechols: 5-Nitro-α-Cyanocarboxamide Derivatives of Caffeic Acid and Caffeic Acid Phenethyl Ester Effectively Inhibit Aggregation of Tau-Derived Hexapeptide AcPHF6. European Journal of Medicinal Chemistry 2019, 167, 146–152.
  17. Chavarria, D.; Fernandes, C.; Aguiar, Silva; Garrido, J.; Remião, F.; Oliveira, PJ.; Uriarte, E.; Borges, F. Insights into the Discovery of Novel Neuroprotective Agents: A Comparative Study between Sulfanylcinnamic Acid Derivatives and Related Phenolic Analogues. Molecules 2019, 24 (23), 4405.
  18. Cagide, F.; Oliveira, C.; Reis, J.; Borges, F. Optimizing the Synthetic Route of Chromone-2-Carboxylic Acids: A Step Forward to Speed-Up the Discovery of Chromone-Based Multitarget-Directed Ligands. Molecules 2019, 24 (23), 4214.
  19. Catalano, R.; Rocca, R.; Juli, G.; Costa, G.; Maruca, A.; Artese, A.; Caracciolo, D.; Tagliaferri, P.; Alcaro, S.; Tassone, P.; Amodio, M. A Drug Repurposing Screening Reveals a Novel Epigenetic Activity of Hydroxychloroquine. European Journal of Medicinal Chemistry 2019, 183, 111715.
  20. Catalogna, G.; Moraca, F.; D’Antona, L.; Dattilo, V.; Perrotti, G.; Lupia, A.; Costa, G.; Ortuso, F.; Iuliano, R.; Trapasso, F.; Amato, R.; Alcaro, S.; Perrotti, N. Review about the Multi-Target Profile of Resveratrol and Its Implication in the SGK1 Inhibition. European Journal of Medicinal Chemistry 2019, 183, 111675.
  21. Distinto, S.; Meleddu, R.; Ortuso, F.; Cottiglia, F.; Deplano, S.; Sequeira, L.; Melis, C.; Fois, B.; Angeli, A.; Capasso, C.; Angius, R.; Alcaro, S.; Supuran, CT.; Maccioni, E. Exploring New Structural Features of the 4-[(3-Methyl-4-Aryl-2,3-Dihydro-1,3-Thiazol-2-Ylidene)amino]benzenesulphonamide Scaffold for the Inhibition of Human Carbonic Anhydrases. Journal of Enzyme Inhibition and Medicinal Chemistry 2019, 34, 1526–1533.
  22. Maruca, A.; Catalano, R.; Bagetta, D.; Mesiti, F.; Ambrosio, F. A.; Romeo, I.; Moraca, F.; Rocca, R.; Ortuso, F.; Artese, A.; Costa, G.; Alcaro, S.; Lupia, A. The Mediterranean Diet as Source of Bioactive Compounds with Multi-Targeting Anti-Cancer Profile. European Journal of Medicinal Chemistry 2019, 181, 111579.
  23. Koziolek, M., Alcaro, S., Augustijns, P., Basit, A.W., Grimm, M., Hens, B., Hoad, C.L., Jedamzik, P., Madla, C.M., Maliepaard, M., Marciani, L., Maruca, A., Parrott, N., Pávek, P., Porter, C.J.H., Reppas, C., van Riet-Nales, D., Rubbens, J., Statelova, M., Trevaskis, N.L., Valentová, K., Vertzoni, M., Čepo, D.V., Corsetti, M. The Mechanisms of Pharmacokinetic Food-Drug Interactions – A Perspective from the UNGAP Group. European Journal of Pharmaceutical Sciences 2019, 134, 31–59.
  24. Stoeger, V.; Holik, A.-K.; Hölz, K.; Dingjan, T.; Hans, J.; Ley, J. P.; Krammer, G. E.; Niv, M. Y.; Somoza, M. M.; Somoza, V. Bitter-Tasting Amino Acids l-Arginine and l-Isoleucine Differentially Regulate Proton Secretion via T2R1 Signaling in Human Parietal Cells in Culture. J. Agric. Food Chem. 2019, 68 (11), 3434–3444.


  1. Bajda, M.; Łażewska, D.; Godyń, J.; Zaręba, P.; Kuder, K.; Hagenow, S.; Łątka, K.; Stawarska, E.; Stark, H.; Kieć-Kononowicz, K.; Malawska, B. Search for New Multi-Target Compounds against Alzheimer’s Disease among Histamine H3 Receptor Ligands. European Journal of Medicinal Chemistry 2020, 185, 111785.
  2. Wichur, T.; Więckowska, A.; Więckowski, K.; Godyń, J.; Jończyk, J.; Valdivieso, Á. del R.; Panek, D.; Pasieka, A.; Sabaté, R.; Knez, D.; Gobec, S.; Malawska, B.1-Benzylpyrrolidine-3-Amine-Based BuChE Inhibitors with Anti-Aggregating, Antioxidant and Metal-Chelating Properties as Multifunctional Agents against Alzheimer’s Disease. European Journal of Medicinal Chemistry 2020, 187, 111916.
  3. Chavarria, D.; Fernandes, C.; Silva, V.; Silva, C.; Gil-Martins, E.; Soares, P.; Silva, T.; Silva, R.; Remião, F.; Oliveira, P. J.; Borges, F. Design of Novel Monoamine Oxidase-B Inhibitors Based on Piperine Scaffold: Structure-Activity-Toxicity, Drug-Likeness and Efflux Transport Studies. European Journal of Medicinal Chemistry 2020, 185, 111770.
  4. Filipović, N. R.; Bjelogrlić, S. K.; Pelliccia, S.; Jovanović, V. B.; Kojić, M.; Senćanski, M.; La Regina, G.; Silvestri, R.; Muller, C. D.; Todorović, T. R. Selenotriapine – An Isostere of the Most Studied Thiosemicarbazone with Pronounced pro-Apoptotic Activity, Low Toxicity and Ability to Challenge Phenotype Reprogramming of 3-D Mammary Adenocarcinoma Tumors. Arabian Journal of Chemistry 2020, 13, 1466–1489.
  5. Marques, C. S.; López, Ó.; Bagetta, D.; Carreiro, E. P.; Petralla, S.; Bartolini, M.; Hoffmann, M.; Alcaro, S.; Monti, B.; Bolognesi, M. L.; Decker, M.; ernández-Bolaños, JG.; Burke, AJ. N-1,2,3-Triazole-Isatin Derivatives for Cholinesterase and β-Amyloid Aggregation Inhibition: A Comprehensive Bioassay Study. Bioorganic Chemistry 2020, 98, 103753, 1-13-
  6. Alcaro, S.; Ortuso, F. Multi-Target Drug Discovery: An Opportunity for Novel and Repurposed Bioactive Compounds. European Journal of Medicinal Chemistry 2020, 192, 112188.
  7. Bondžić, A. M.; Senćanski, M. V.; Vujačić Nikezić, A. V.; Kirillova, M. V.; André, V.; Kirillov, A. M.; Bondžić, B. P. Aminoalcoholate-Driven tetracopper(II) Cores as Dual Acetyl and Butyrylcholinesterase Inhibitors: Experimental and Theoretical Elucidation of Mechanism of Action. Journal of Inorganic Biochemistry 2020, 205, 110990.
  8. Hlaváč, M.; Kováčiková, L.; Prnová, M. Š.; Šramel, P.; Addová, G.; Májeková, M.; Hanquet, G.; Boháč, A.; Štefek, M. Development of Novel Oxotriazinoindole Inhibitors of Aldose Reductase: Isosteric Sulfur/Oxygen Replacement in the Thioxotriazinoindole Cemtirestat Markedly Improved Inhibition Selectivity. Journal of Medicinal Chemistry 2020, 63, 369–381.
  9. Tomašič, T.; Durcik, M.; Keegan, B. M.; Skledar, D. G.; Zajec, Ž.; Blagg, B. S. J.; Bryant, S. D. Discovery of Novel Hsp90 C-Terminal Inhibitors Using 3D-Pharmacophores Derived from Molecular Dynamics Simulations. IJMS 2020, 21, 6898.
  10. Maruca, A.; Lanzillotta, D.; Rocca, R.; Lupia, A.; Costa, G.; Catalano, R.; Moraca, F.; Gaudio, E.; Ortuso, F.; Artese, A.; Trapasso, F.; Alcaro, S. Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors. Molecules 2020, 25, 2174.
  11. Coricello, A.; Mesiti, F.; Lupia, A.; Maruca, A.; Alcaro, S. Inside Perspective of the Synthetic and Computational Toolbox of JAK Inhibitors: Recent Updates. Molecules 2020, 25, 3321.
  12. Radadiya, A.; Zhu, W.; Coricello, A.; Alcaro, S.; Richards, N. G. J. Improving the Treatment of Acute Lymphoblastic Leukemia. Biochemistry 2020, 59, 3193–3200.
  13. Costa, G.; Maruca, A.; Rocca, R.; Ambrosio, F. A.; Berrino, E.; Carta, F.; Mesiti, F.; Salatino, A.; Lanzillotta, D.; Trapasso, F.; Artese, A.; Alcaro, S.; Supuran, C. T. In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with Human Carbonic Anhydrase IX and XII Inhibition. Antioxidants 2020, 9, 775.
  14. Artese, A.; Svicher, V.; Costa, G.; Salpini, R.; Di Maio, V. C.; Alkhatib, M.; Ambrosio, F. A.; Santoro, M. M.; Assaraf, Y. G.; Alcaro, S.; Ceccherini-Silberstein, F. Current Status of Antivirals and Druggable Targets of SARS CoV-2 and Other Human Pathogenic Coronaviruses. Drug Resistance Updates 2020, 53, 100721.
  15. Maruca, A.; Rocca, R.; Catalano, R.; Mesiti, F.; Costa, G.; Lanzillotta, D.; Salatino, A.; Ortuso, F.; Trapasso, F.; Alcaro, S.; Artese, A. Natural Products Extracted from Fungal Species as New Potential Anti-Cancer Drugs: A Structure-Based Drug Repurposing Approach Targeting HDAC7. Molecules 2020, 25, 5524-5537.
  16. Vasconcelos, M. H.; Alcaro, S.; Arechavala-Gomeza, V.; Baumbach, J.; Borges, F.; Brevini, T. A. L.; Rivas, J. D. L.; Devaux, Y.; Hozak, P.; Keinänen-Toivola, M. M.; Lattanzi, G.; Mohr, T.; Murovska, M.; Prusty, B. K.; Quinlan, R. A.; Pérez-Sala, D.; Scheibenbogen, C.; Schmidt, H. H. H. W.; Silveira, I.; Tieri, P.; Tolios, A.; Riganti, C. Joining European Scientific Forces to Face Pandemics. Trends in Microbiology 2020.