ComputOrgChem Unisa



The synthetic division of the Computational Organic Chemistry Lab is responsible for the production of the biologically active compounds designed by the computational division. Moreover, it constantly searches for new and innovative synthetic methods to improve the processess.

Latest papers:

  • Potenza, M.; Sciarretta, M.; Chini, M. G.; Saviano, A.; Maione, F.; D’Auria, M. V.; De Marino, S.; Giordano, A.; Hofstetter, R. K.; Festa, C.; Werz, O.; Bifulco, G., Structure-based screening for the discovery of 1,2,4-oxadiazoles as promising hits for the development of new anti-inflammatory agents interfering with eicosanoid biosynthesis pathways. Eur. J. Med. Chem. 2021, 224, 113693.
  • Di Micco, S.; Terracciano, S.; Ruggiero, D.; Potenza, M.; Vaccaro, M. C.; Fischer, K.; Werz, O.; Bruno, I.; Bifulco, G., Identification of 2-(thiophen-2-yl)acetic acid-based lead compound for mPGES-1 inhibition. Front. Chem. 2021, 9, 285.
  • Lauro, G.; Terracciano, S.; Cantone, V.; Ruggiero, D.; Fischer, K.; Pace, S.; Werz, O.; Bruno, I.; Bifulco, G., A combinatorial virtual screening approach driving the synthesis of 2,4-thiazolidinedione-based molecules as new sual mPGES-1/5-LO inhibitors. ChemMedChem 2020, 15, 481-489.
  • Chini, M. G.; Giordano, A.; Potenza, M.; Terracciano, S.; Fischer, K.; Vaccaro, M. C.; Colarusso, E.; Bruno, I.; Riccio, R.; Koeberle, A.; Werz, O.; Bifulco, G., Targeting mPGES-1 by a combinatorial approach: identification of the aminobenzothiazole scaffold to suppress PGE2 levels. ACS Med. Chem. Lett. 2020, 11, 783-789.
  • Ostacolo, C.; Di Sarno, V.; Lauro, G.; Pepe, G.; Musella, S.; Ciaglia, T.; Vestuto, V.; Autore, G.; Bifulco, G.; Marzocco, S.; Campiglia, P.; Gomez-Monterrey, I. M.; Bertamino, A., Identification of an indol-based multi-target kinase inhibitor through phenotype screening and target fishing using inverse virtual screening approach. Eur. J. Med. Chem. 2019, 167, 61-75.
  • Gerstmeier, J.; Kretzer, C.; Di Micco, S.; Miek, L.; Butschek, H.; Cantone, V.; Bilancia, R.; Rizza, R.; Troisi, F.; Cardullo, N.; Tringali, C.; Ialenti, A.; Rossi, A.; Bifulco, G.; Werz, O.; Pace, S., Novel benzoxanthene lignans that favorably modulate lipid mediator biosynthesis: A promising pharmacological strategy for anti-inflammatory therapy. Biochem. Pharmacol. 2019, 165, 263-274.
  • Di Micco, S.; Giannini, C.; Previtali, A.; Lucenti, E.; Bifulco, G., Chemical shift assignment of mono- and di-bromo triimidazo[1,2-a:1′,2′-c:1″,2″-e][1,3,5]triazine derivatives by DFT/NMR integrated approach. Magn. Reson. Chem. 2019, 57, 82-92.
  • erracciano, S.; Lauro, G.; Russo, A.; Vaccaro, M. C.; Vassallo, A.; De Marco, M.; Ranieri, B.; Rosati, A.; Turco, M. C.; Riccio, R.; Bifulco, G.; Bruno, I., Discovery and synthesis of the first selective BAG domain modulator of BAG3 as an attractive candidate for the development of a new class of chemotherapeutics. Chem. Commun. 2018, 54, 7613-7616.
  • Lauro, G.; Cantone, V.; Potenza, M.; Fischer, K.; Koeberle, A.; Werz, O.; Riccio, R.; Bifulco, G., Discovery of 3-hydroxy-3-pyrrolin-2-one-based mPGES-1 inhibitors using a multi-step virtual screening protocol. MedChemComm 2018, 9, 2028-2036.
  • Di Micco, S.; Pulvirenti, L.; Bruno, I.; Terracciano, S.; Russo, A.; Vaccaro, M. C.; Ruggiero, D.; Muccilli, V.; Cardullo, N.; Tringali, C.; Riccio, R.; Bifulco, G., Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors. Bioorg. Med. Chem. 2018, 26, 3953-3957.