Mu.Ta.Lig - COST ACTION CA15135

Scientific Publications

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  1. Reis, J.; Cagide, F.; Chavarria, D.; Silva, T.B.; Fernandes, C.; Gaspar, A.; Uriarte, E.; Remião, F.; Alcaro, S.; Ortuso, F.; Borges, F.M. Discovery of new chemical entities for old targets: insights on the lead optimization of chromone-based monoamine oxidase B (MAO-B) inhibitors. J Med Chem. 2016, DOI: 10.1021/acs.jmedchem.6b00527
  2. Silva, T.; Mohamed, T.; Shakeri, A.; Rao, P.P.N.; Martínez-González, L.; Pérez, D. I.; Martínez, A.; João Valente, M.; Garrido, J.; Uriarte, E.; Serrão, P.; Soares-da-Silva, P.; Remião, F.; Borges, F. Development of Blood–Brain Barrier Permeable Nitrocatechol-Based Catechol O-Methyltransferase Inhibitors with Reduced Potential for Hepatotoxicity. J Med Chem. 2016, DOI: 10.1021/acs.jmedchem.6b00666
  3. 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. J Agric Food Chem. 2016, DOI:10.1021/acs.jafc.6b02004
  4. 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. 2016, DOI: 10.1039/C6MD00392C
  5. Yetik-Anacak, G.; Sevin, G.; Ozzayim, O.; Dereli, M.V.; Ahmed, A. Hydrogen sulfide: A novel mechanism for the vascular protection by resveratrol under oxidative stress in mouse aorta. Vascul Pharmacol. 2016, DOI: 10.1016/j.vph.2016.08.003
  6. 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. Eur J Med Chem. 2016, DOI: 10.1016/j.ejmech.2016.11.003


  1. 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. Biochim Biophys Acta. 2016, DOI: 10.1016/j.bbagen.2016.12.023
  2. 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, R.R.; Musilek, K. Synthesis and evaluation of frentizole-based indolyl thiourea analogues as MAO/ABAD inhibitors for Alzheimer’s disease treatment. Bioorg Med Chem. 2017, DOI: 10.1016/j.bmc.2016.12.029
  3. 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. Proc Natl Acad Sci U S A 2017, DOI: 10.1073/pnas.1612627114
  4. Alaouia, S.; Dufies, M.; Driowya, M.; Demange, L.; Bougrin, K.; Robert, G.; Auberger, P.; Pages, G.; Benhida, R. Synthesis and anti-cancer activities of new sulfonamides 4-substituted-1,2,3 triazolyl-nucleosides. Bioorg Med Chem Lett. 2017, DOI: 10.1016/j.bmcl.2017.03.018
  5. 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. Eur J Med Chem. 2017, DOI: 10.1016/j.ejmech.2017.02.054
  6. Bahia, M.S.; Nissima, I.; Niv, M. Bitterness prediction in-silico: A step towards better drugs. Int J Pharm. 2017, DOI: 10.1016/j.ijpharm.2017.03.076
  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 Discov Today 2017, DOI: 10.1016/j.drudis.2017.02.004
  8. Dissemination article “Medicine for multiple targets” on Platinum special issue of “Research & Innovation” Edition 2017, March, available on line at at page 9
  9. Smirnovienė, J.; Smirnovas, V.; Matulis, D. Picomolar inhibitors of carbonic anhydrase: Importance of inhibition and binding assays. Anal. Biochem. 2017, DOI:10.1016/j.ab.2017.01.022
  10. 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 2017, DOI:10.1002/cmdc.201600509;jsessionid=CD2EC1B17929604F0BDFD72A210E7A94.f02t03?systemMessage=Wiley+Online+Library+will+be+unavailable+on+Saturday+7th+Oct+from+03.00+EDT+%2F+08%3A00+BST+%2F+12%3A30+IST+%2F+15.00+SGT+to+08.00+EDT+%2F+13.00+BST+%2F+17%3A30+IST+%2F+20.00+SGT+and+Sunday+8th+Oct+from+03.00+EDT+%2F+08%3A00+BST+%2F+12%3A30+IST+%2F+15.00+SGT+to+06.00+EDT+%2F+11.00+BST+%2F+15%3A30+IST+%2F+18.00+SGT+for+essential+maintenance.+Apologies+for+the+inconvenience+caused
  11. 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 Chem. 2017, DOI: 10.1016/j.bioorg.2017.08.017
  12. 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 Med Genomics 2017, DOI: 10.1186/s12920-017-0286-x
  13. Fonseca, A.; Reis, J.; Silva, T.B.; Matos, M.J.; Bagetta, D.; Ortuso, F.; Alcaro, S.; Uriarte, E.; Borges, F. Coumarin versus chromone monoamine oxidase B inhibitors: Quo vadis? J Med Chem. 2017, DOI: 10.1021/acs.jmedchem.7b00918
  14. 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 Discov Today 2017, DOI: 10.1016/j.drudis.2017.05.008
  15. Reis, J.; Gaspar, A.; Milhazes, N.; Borges, F.M. Chromone as a privileged scaffold in drug discovery–recent advances. J Med Chem. 2017, DOI: 10.1021/acs.jmedchem.6b01720
  16. Panek, D.; Wichur, T.; Godyń, J.; Pasieka, A.; Malawska, B. Advances towards multifunctional cholinesterase and β-amyloid aggregation inhibitors. Future Med Chem. 2017,
  17. Krátký, M.; Dzurková, M.; Janoušek, O.; Konečná, K.; Trejtnar, F.; Stolaříková,
    J.; Vinšová, J. Sulfadiazine Salicylaldehyde-Based Schiff Bases: Synthesis, Antimicrobial Activity and Cytotoxicity. Molecules 2017, DOI:10.3390/molecules22091573
  18. Sestito, S.; Nesi, G.; Pi, R.; Macchia, M.; Rapposelli, S.Hydrogen Sulfide: A Worthwhile Tool in the Design of New Multitarget Drugs. Front. Chem. 2017, DOI: 10.3389/fchem.2017.00072 URL:
  19. Oliveira, C.; Benfeito, S.; Fernandes, C.; Cagide, F.; Silva, T.; Borges, F. NO and HNO donors, nitrones, and nitroxides: Past, present, and future. Med Res Rev. 2017, DOI: 10.1002/med.21461;jsessionid=7B0947F889D42AD777F5CDFF569861B6.f03t04
  20. Liu, W.Q.; Lepelletier, Y.; Montes, M.; Borriello, L.; Jarray, R.; Grépin, R.; Leforban, B.; Loukaci, A.; Benhida, R.; Hermine, O.; Dufour, S.; Pagès, 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 Lett. 2017, DOI: 10.1016/j.canlet.2017.10.039
  21. Seck, R.; Gassama, A.; Nour, M.; Demange, L.; Cavé, C. Asymmetric synthesis of gluatamate derivatives. ARKIVOC 2017, part IV, 51-62.
  22. Palomino-Schätzlein, M.; Montaño, M.C.; Escrig, P.V.; Boira, H.; Corma, A.; Pineda-Lucena, A.; Primo, J.; Cabedo, N. Identification of Bioactive Compounds in Polar and Nonpolar Extracts of Araujia sericifera. Planta Med Int Open 2017, DOI: 10.1055/s-0043-121151
  23. Dagan-Wiener, A.; Nissim, I.; Ben Abu, N.; Borgonovo, G.; Bassoli, A.; Borgonovo, G.; Bassoli, A.; Niv, M.Y. Bitter or not? BitterPredict, a tool for predicting taste from chemical structure. Sci. Rep. 2017, DOI: 10.1038/s41598-017-12359-7
  24. Khanfar, M.A.; Affini, A.; Lutsenko, K.; Nikolic, K.; Butini, S.; Stark, H. Multiple Targeting Approaches on Histamine H3 Receptor Antagonists. Front. Neurosci. 2016, DOI: 10.3389/fnins.2016.00201
  25. 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. Prog. Neurobiol. 2016, DOI: 10.1016/j.pneurobio.2016.03.011
  26. Sadek, B.; Saad, A.; Latacz, G.; Kuder, K.; Olejarz, A.; Karcz, T.; Stark, H.; Kiec-Kononwicz, K. Non-imidazole-based Histamine H3R Antagonists with Anticonvulsant Activity in Different Seizure Models in Male Adult Rats. Drug Des. Devel. Ther. 2016, DOI: 10.2147/DDDT.S116192
  27. Vogt, D.; Stark, H. Therapeutic Strategies and Pharmacological Tools Influencing S1P Signaling and Metabolism. Med. Res. Rev. 2017, DOI: 10.1002/med.21402. Cover page and highlighted in Drug Week 2017,1 NewsRx, p. 311.;jsessionid=CF08539EDA15AF9C4BC0093F44C0E2B8.f02t03
  28. Kretschmer, S.B.M.; Woltersdorf, S.; Vogt, D.; Häfner, A.K.; Lillich, F.F.; Rühl, M.; Karas, M.; Kaiser, A.; Wurglics, M.; Schubert-Zsilavecz, M.; Angioni, C.; Geisslinger, G.; Stark, H.; Steinhilber, D.; Hofmann, B. Characterization of the Molecular Mechanism of 5-Lipoxygenase Inhibition by 2-Aminothiazoles. Biochem. Pharmacol. 2017, DOI: 10.1016/j.bcp.2016.09.021
  29. Hagenow, S.; Stasiak, A.; Ramsay, R.R.; Stark, H. Ciproxifan, a Histamine H3 Receptor Antagonist, Reversibly Inhibits Monoamine Oxidase A and B. Sci. Rep. 2017, DOI: 10.1038/srep40541
  30. Frank, A.; Abu-Lafib, S.; Adawi, A.; Schwed, S.; Stark, H.; Rayan, A. From Medicinal Plants Extracts to Defined Chemical Compounds Targeting the Histamine H4 Receptor: Curcuma longa in the treatment of Inflammation. Inflamm. Res. 2017, DOI: 10.1007/s00011-017-1075-x
  31. Bautista-Aguilera, Ó. M.; Hagenow, S.; Palomino-Antolin, A.; Farré-Alins, V.; Ismaili, L.; Joffrin, P.L.; Jimeno, M.L.; Soukup, O.; Janockova, J.; Kalinowsky, L.; Proschak, E.; Iriepa, I.; Moraleda, I.; Schwed, J.S.; Martinez, A.R.; 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 H3R Antagonism for Neurodegenerative Diseases. Angew. Chem. Int. Ed. 2017, DOI: 10.1002/anie.201706072 Selected as “hot paper” Pressenotiz HHU 5.9.2017; ChemistryViews – Multitarget Drugs Fight Neurodegeneration (September 20, 2017) ; Commented in ScienceTrends Oct. 30, 2017
  32. Filipović, N.R.; Bjelogrlić, S.K.; Pelliccia, S.; Jovanović, V.B.; Kojić, M.; Senćanski, M.; La Regina, G.; Silvestri, R.; Muller, C.D. 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 2017,
  33. 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, DOI: 10.11131/2017/101311
  34. Gaudio, E.; Paduano, F.; Pinton, S.; D’Agostino, S.; Rocca, R.; Costa, G.; Ngankeu, A.; Aqeilan, RI.; Croce, CM.; Bertoni, F.; Alcaro, S.; Trapasso, F. Tcl1 interacts with TP63 and enhances its oncogenic activity in Burkitt lymphoma. British Journal of Haematology, 2017. DOI: 10.1111/bjh.14989;jsessionid=8E113A0C42933D94EBEBEDB82761A828.f01t01
  35. 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. Eur J Med Chem. 2017, DOI: 10.1016/j.ejmech.2016.12.048.


  1. 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. 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep. 2018, DOI: 10.1038/s41598-018-19872-3.
  2. Guryn, R.;  Staszewski, M.;  Stasiak, A.;  McNaught Flores, D.;  Fogel, W A.;  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, DOI: 10.3390/molecules23020326.
  3. 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. 2018, DOI: 10.1158/1078-0432.CCR-17-1041.
  4. 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. Clin Transl Med. 2018, DOI: 10.1186/s40169-017-0181-2.
  5. 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, DOI: 10.3390/molecules23020347.
  6. 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 Chem. Neurosci. 2018, DOI: 10.1021/acschemneuro.7b00461.
  7. Garcia-Sosa, A.T. Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual Libraries. Curr Comput Aided Drug Des. 2018, DOI: 10.2174/1573409914666180308163231
  8. 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 Front. Chem, 2018, 6, 130. DOI: 10.3389/fchem.2018.00130