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.”

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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, accepted.