Introduction
Computer-Aided Drug Design (CADD) methods are applied in our research, namely structure-based drug design (SBDD) and ligand-based drug design (LBDD) to identify new promising anticancer and anti-inflammatory compounds. We use methodologies like pharmacophore modeling, similarity search, and fragment build to collect the information necessary for the design of new combinatorial libraries and their evaluation after molecular docking calculations. Specifically, our research is focused on the pharmacological targets BRD9, mPGES-1, and sEH, involved in inflammation and cancer.
Latest papers:
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Colarusso E.; Ceccacci S.; Monti M.C.; Gazzillo E.; Giordano A.; Chini M.G.; Ferraro M.G.; Piccolo M.; Ruggiero D.; Irace C.; Terracciano S.; Bruno I.; Bifulco G.; Lauro G.; “Identification of 2,4,5-trisubstituted-2,4-dihydro-3H-1,2,4-triazol-3-one-based small molecules as selective BRD9 binders”, Eur. J. Med. Chem., 2023, 247, 115018. https://doi.org/10.1016/j.ejmech.2022.115018 |
| Potenza M.; Giordano A.; Chini M.G.; Saviano A.; Kretzer C.; Raucci F.; Russo M.; Lauro G.; Terracciano S.; Bruno I.; Iorizzi M.; Hofstetter R.K.; Pace S.; Maione F.; Werz O.; Bifulco G.; ”Identification of 2-aminoacyl-1,3,4-thiadiazoles as prostaglandin E2 and leukotriene biosynthesis inhibitors”, ACS Med. Chem. Lett., 2023, 14, 26-34. https://doi.org/10.1021/acsmedchemlett.2c00343 |  |
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Colarusso E.; Gazzillo E.; Boccia E.; Giordano A.; Chini M.G.; Bifulco G.; Lauro G.; “6-Methylquinazolin-4(3H)-one based compounds as BRD9 epigenetic reader binders: A rational combination of in silico studies and chemical synthesis.”, Eur. J. Org. Chem., 2022, 2022, e202200868. https://doi.org/10.1002/ejoc.202200868 |
| Ruggiero D.; Terracciano S.; Lauro G.; Pecoraro M.; Franceschelli S.; Bifulco G.; Bruno I.; “Structural refinement of 2,4-thiazolidinedione derivatives as new anticancer agents able to modulate the BAG3 protein.”, Molecules, 2022, 27, 665. https://doi.org/10.3390/molecules27030665 |  |
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Di Sarno V.; Giovannelli P.; Medina-Peris A.; Ciaglia T.; Di Donato M.; Musella S.; Lauro G.; Vestuto V.; Smaldone G.; Di Matteo F.; Bifulco G.; Castoria G.; Migliaccio A.; Fernandez-Carvajal A.; Campiglia P.; Gomez-Monterrey I.; Ostacolo C.; Bertamino A.; “New TRPM8 blockers exert anticancer activity over castration-resistant prostate cancer models.”, Eur. J. Med. Chem., 2022, 238, 114435. https://doi.org/10.1016/j.ejmech.2022.114435 |
| Cerqua I.; Musella S.; Peltner L.K.; D’Avino D.; Di Sarno V.; Granato E.; Vestuto V.; Di Matteo R.; Pace S.; Ciaglia T.; Bilancia R.; Smaldone G.; Di Matteo F.; Di Micco S.; Bifulco G.; Pepe G.; Basilicata M.G.; Rodriquez M.; Gomez-Monterrey I.M.; Campiglia P.; Ostacolo C.; Roviezzo F.; Werz O.; Rossi A.; Bertamino A.; “Discovery and optimization of indoline-based compounds as dual 5-LOX/sEH inhibitors: In vitro and in vivo anti-inflammatory characterization”, J. Med. Chem., 2022, 65, 14456-14480. https://doi.org/10.1021/acs.jmedchem.2c00817 |
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Di Micco S.; Terracciano S.; Pierri M.; Cantone V.; Liening S.; König S.; Garscha U.; Hofstetter R.K.; Koeberle A.; Werz O.; Bruno I.; Bifulco G.; “Identification of 2,4-dinitro-biphenyl-based compounds as MAPEG inhibitors”, ChemMedChem, 2022, 17, e202200327. https://doi.org/10.1002/cmdc.202200327 |
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Pierri M.; Gazzillo E.; Chini M.G.; Ferraro M.G.; Piccolo M.; Maione F.; Irace C.; Bifulco G.; Bruno I.; Terracciano S.; Lauro G.; “Introducing structure-based three-dimensional pharmacophore models for accelerating the discovery of selective BRD9 binders”, Bioorg. Chem., 2022, 118, 105480. https://doi.org/10.1016/j.bioorg.2021.105480 |
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