ComputOrgChem Unisa

Publications

  1. Ruggiero D., Ingenito E., Boccia E., Vestuto V., Miranda M.R., Terracciano S., Lauro G., Bifulco G., Bruno I., “Identification of a new promising BAG3 modulator featuring the imidazopyridine scaffold”, Molecules2024, 29, 5051. https://doi.org/10.3390/molecules29215051
  2. Samukha V., Fantasma F., D’Urso G., Colarusso E., Schettino A., Marigliano N., Chini M.G., Saviano G., De Felice V., Lauro G., Maione F., Bifulco G., Casapullo A., Iorizzi M., “Chemical profiling of polar lipids and the polyphenolic fraction of commercial Italian Phaseolus seeds by UHPLC-HRMS and biological evaluation”, Biomolecules, 2024, 14, 1336. https://doi.org/10.3390/biom14101336
  3. Colarusso E., Gazzillo E., Boccia E., Terracciano S., Bruno I., Bifulco G., Chini M.G., Lauro G., “Identification of novel bromodomain-containing protein 4 (BRD4) binders through 3D pharmacophore-based repositioning screening campaign”, Molecules, 2024, 29, 4025. https://doi.org/10.3390/molecules29174025
  4. Milite C., Sarno G., Pacilio I., Cianciulli A., Viviano M., Iannelli G., Gazzillo E., Feoli A., Cipriano A., Chini M.G., Castellano S., Bifulco G., Sbardella G., “Prodrug approach to exploit (S)-alanine amide as arginine mimic moiety in the development of protein arginine methyltransferase 4 inhibitors”, ChemMedChem202419, e202400139. https://doi.org/10.1002/cmdc.202400139
  5. Gazzillo E., Colarusso E., Giordano A., Chini M.G., Potenza M., Hofstetter R.K., Iorizzi M., Werz O., Lauro G., Bifulco G, “Repositioning of small molecules through the Inverse Virtual Screening in silico tool: Case of benzothiazole-based inhibitors of soluble epoxide hydrolase (sEH)”, ChemPlusChem202489, e202400234. https://doi.org/10.1002/cplu.202400234
  6. Vestuto V., Ciaglia T., Musella S., Di Sarno V., Smaldone G., Di Matteo F., Scala M.C., Napolitano V., Miranda M.R., Amodio G., Novi S., Pepe G., Basilicata M.G., Gazzillo E., Pace S., Gomez-Monterrey I.M., Sala M., Bifulco G., Tecce M.F., Campiglia P., Ostacolo C., Lauro G., Manfra M., Bertamino A., “A comprehensive in vitro characterization of a new class of indole-based compounds developed as selective haspin inhibitors”, J. Med. Chem., 2024, 67, 12711–12734. https://doi.org/10.1021/acs.jmedchem.4c00718
  7. Cerulli A., De Vita S., Masullo M., Bove C., Bermejo Bescós P., Bifulco G., Piacente S., “Corylus avellana cultivar “Tonda di Giffoni”, source of antioxidant diarylheptanoids: Biological evaluation and molecular docking analysis”, J. Funct. Foods, 2024, 119, 106309. https://doi.org/10.1016/j.jff.2024.106309
  8. Fantasma F., Samukha V., Aliberti M., Colarusso E., Chini M.G., Saviano G., De Felice V., Lauro G., Casapullo A., Bifulco G., Iorizzi M. “Essential oils of Laurus nobilis L.: From chemical analysis to in silico investigation of anti-inflammatory activity by soluble epoxide hydrolase (sEH) inhibition”, Foods2024, 13, 2282. https://doi.org/10.3390/foods13142282
  9. Capuano A., D’Urso G., Gazzillo E., Lauro G., Chini M.G., D’Auria M.V., Ferraro M.G., Iazzetti F., Irace C., Bifulco G., Casapullo A., “Fatty acid synthase as interacting anticancer target of the terpenoid myrianthic acid disclosed by MS-based proteomics approaches.”, Int. J. Mol. Sci., 2024, 25,5918. https://doi.org/10.3390/ijms25115918
  10. De Vita S., Colarusso E., Chini M.G., Bifulco G., Lauro G., “PharmaCore: The automatic generation of 3D structure-based pharmacophore models from protein/ligand complexes”, J. Chem. Inf. Model., 2024, 64, 4263 – 4276. https://doi.org/10.1021/acs.jcim.3c01920
  11. Di Micco S., Ciaglia T., Salviati E., Perrone M., Kostrzewa M., Musella S., Schiano Moriello A., Di Sarno V., Smaldone G., Di Matteo F., Capolupo I., Infantino R., Bifulco G., Pepe G., Sommella E.M., Kumar P., Basilicata M.G., Allarà M., Sánchez-Fernández N., Aso E., Gomez-Monterrey I.M., Campiglia P., Ostacolo C., Maione S., Ligresti A., Bertamino A., “Novel pyrrole based CB2 agonists: New insights on CB2 receptor role in regulating neurotransmitters’ tone”, Eur. J. Med. Chem., 2024, 269, 116298. https://doi.org/10.1016/j.ejmech.2024.116298
  12. Di Micco S., Ruggiero D., Terracciano S., Bruno I., Cardullo N., Muccilli V., Tringali C., Bifulco G., “Identification of honokiol-based scaffold to design tankyrase 1/2 inhibitors by in silico and in vitro studies”, Chem. Biodiversity, 2024, e202401854. https://doi.org/10.1002/cbdv.202401854
  13. Colarusso E., Chini M.G., Bifulco G., Lauro G., Giordano A., “Identification and Development of BRD9 Chemical Probes”, Pharmaceuticals, 2024, 17, 392. https://doi.org/10.3390/ph17030392
  14. Ciaglia T., Vestuto V., Di Sarno V., Musella S., Smaldone G., Di Matteo F., Napolitano V., Miranda M.R., Pepe G., Basilicata M.G., Novi S., Capolupo I., Bifulco G., Campiglia P., Gomez-Monterrey I.M., Snoeck R., Andrei G., Manfra M., Ostacolo C., Lauro G., Bertamino A., “Peptidomimetics as potent dual SARS-CoV-2 cathepsin-L and main protease inhibitors: In silico design, synthesis and pharmacological characterization”, Eur. J. Med. Chem., 2024, 266, 116128. https://doi.org/10.1016/j.ejmech.2024.116128
  15. Capuano A., D’Urso G., Aliberti M., Ruggiero D., Terracciano S., Festa C., Tosco A., Chini M.G., Lauro G., Bifulco G., Casapullo A., “Chemoproteomics reveals USP5 (Ubiquitin Carboxyl-Terminal Hydrolase 5) as promising target of the marine polyketide gracilioether A”, Mar. Drugs2024, 22, 41. https://doi.org/10.3390/md22010041
  16. Samukha V., Fantasma F., D’urso G., Caprari C., De Felice V., Saviano G., Lauro G., Casapullo A., Chini M.G., Bifulco G., Iorizzi M., “NMR metabolomics and chemometrics of commercial varieties of Phaseolus vulgaris L. seeds from Italy and in vitro antioxidant and antifungal activity”, Plants2024, 13, 227. https://doi.org/10.3390/plants13020227
  17. De Vita S., Masullo M., Grambone S., Bermejo Bescós P., Piacente S., Bifulco G., “Demethylcalabaxanthone from Garcinia mangostana exerts antioxidant effects through the activation of the Nrf2 pathway as assessed via molecular docking and biological evaluation “, Antioxidants, 2023,12, 1980. https://doi.org/10.3390/antiox12111980 
  18. Colarusso E., Gazzillo E., Pierri M., Ruggiero D., Chini M.G., Bruno I., Bifulco G., Terracciano S., Lauro G., “In silico design, chemical synthesis, biophysical and in vitro evaluation for the identification of 1-ethyl-1H-pyrazolo[3,4-b]pyridine-based BRD9 binders”, ChemPlusChem2024, e202400339. https://doi.org/10.1002/cplu.202400339
  19. De Vita S., Meninno S., Capasso L., Colarusso E., Chini M.G., Lauro G., Rinaldi R., De Cicco A., Sian V., Terracciano S., Nebbioso A., Lattanzi A., Bifulco G, “2-Substituted 1,5-benzothiazepine-based HDAC inhibitors exert anticancer activities on human solid and acute myeloid leukemia cell lines”, Bioorg. Med. Chem.2023, 93, 117444. https://doi.org/10.1016/j.bmc.2023.117444
  20. Gazzillo E., Pierri M., Colarusso E., Chini M.G., Ferraro M.G., Piccolo M., Irace C., Bruno I., Bifulco G., Terracciano S., Lauro G., “Exploring the chemical space of functionalized [1,2,4]triazolo[4,3-a]quinoxaline-based compounds targeting the bromodomain of BRD9”, Bioorg. Chem.2023, 139, 106677. https://doi.org/10.1016/j.bioorg.2023.106677
  21. Musella S., D’Avino D., Peltner L.K., Di Sarno V., Cerqua I., Merciai F., Vestuto V., Ciaglia T., Smaldone G., Di Matteo F., Di Micco S., Napolitano V., Bifulco G., Pepe G., Sommella E.M., Basilicata M.G., Aquino G., Gomez-Monterrey I.M., Campiglia P., Ostacolo C., Roviezzo F., Werz O., Rossi A., Bertamino A., “Design, Synthesis, and Pharmacological Characterization of a Potent Soluble Epoxide Hydrolase Inhibitor for the Treatment of Acute Pancreatitis”, J. Med. Chem., 2023, 66, 13, 9201–9222. https://doi.org/10.1021/acs.jmedchem.3c00831
  22. Parisi V., Donadio G., Bellone  M.L., Belaabed S., Bader A., Bisio A., Iobbi V., Gazzillo E., Chini M.G., Bifulco G. Faraone I., Vassallo A., “Exploring the Anticancer Potential of Premna resinosa (Hochst.) Leaf Surface Extract: Discovering New Diterpenes as Heat Shock Protein 70 (Hsp70) Binding Agents”, Plants2023, 12, 2421. https://doi.org/10.3390/plants12132421
  23. Rogati F., Maioli C., Lauro G., Caprioglio D., Imperio D., Del Grosso E., Botta B., Mannina L., Bifulco G., Ingallina C., Minassi A., “A Classic Photochemical Approach Inducing an Unexpected Rearrangement: Exploring the Photoreactivity of Pentacyclic Triterpenic Acids”, J. Nat. Prod., 2023, 86, 4, 1025–1032. https://doi.org/10.1021/acs.jnatprod.3c00067
  24. De Vita S., Chini M.G., Bifulco G., Lauro G., “Target identification by structure-based computational approaches: Recent advances and perspectives”, Bioorg. Med. chem. Lett.2023, 83, 129171. https://doi.org/10.1016/j.bmcl.2023.129171
  25. Bewley C.A., Sulikowski G.A., Yang Z.J., Bifulco G., Cho H.-M., Fullenkamp C.R., “Properties of Configurationally Stable Atropoenantiomers in Macrocyclic Natural Products and the Chrysophaentin Family“, Acc. Chem. Res. 2023, 56, 4, 414–424. https://doi.org/10.1021/acs.accounts.2c00648
  26. 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
  27. 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, 1, 26–34. https://doi.org/10.1021/acsmedchemlett.2c00343
  28. Di Micco S., Di Sarno V., Rossi M., Vestuto V., Konno T., Novi S., Tecce M.F., Napolitano V., Ciaglia T., Vitale A., Gomez-Monterrey I.M., Bifulco G., Beratmino A., Ostacolo C., Blasi P., Fasano A., Campiglia P., Musella S., “In Silico Identification and In Vitro Evaluation of New ABCG2 Transporter Inhibitors as Potential Anticancer Agents”, Int. J. Mol. Sci., 2023, 24, 725. https://doi.org/10.3390/ijms24010725
  29. Kılınc H., Masullo M., Lauro G., D’Urso G., Alankus O., Bifulco G., Piacente S., “Scabiosa atropurpurea: A rich source of iridoids with α-glucosidase inhibitory activity evaluated by in vitro and in silico studies”, Phytochemistry2023, 25, 113471. https://doi.org/10.1016/j.phytochem.2022.113471
  30. 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
  31. Di Micco, S., Di Sarno, V., Rossi, M., Vestuto, V., Konno, T., Novi, S., Tecce, M.F., Napolitano, V., Ciaglia, T., Vitale, A., Gomez-Monterrey, I.M., Bifulco, G., Bertamino, A., Ostacolo, C., Blasi, P., Fasano, A., Campiglia, P., Musella, S., “In silico identification and in vitro evaluation of new ABCG2 transporter inhibitors as potential anticancer agents”, Int. J. Mol. Sci.2023, 24, 725. https://doi.org/10.3390/ijms24010725
  32. Di Micco, S., Rahimova, R., Sala, M., Scala, M.C., Vivenzio, G., Musella, S., Andrei, G., Remans, K., Mammri, L., Snoeck, R., Bifulco, G., Di Matteo, F., Vestuto, V., Campiglia, P., Márquez, J.A., Fasano, A., “Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2”, Eur. J. Med. Chem.2022, 244, 114857. https://doi.org/10.1016/j.ejmech.2022.114857
  33. Di Micco, S., Lauro, G., Bifulco, G., “Extensive molecular dynamics simulations disclosed the stability of mPGES-1 enzyme and the structural role of glutathione (GSH) cofactor”, Mol. Inform.2022, 41, 2200140. https://doi.org/10.1002/minf.202200140
  34. 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”, ChemMedChem2022, 17, e202200327. https://doi.org/10.1002/cmdc.202200327
  35. 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
  36. 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
  37. 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
  38. Donadio, G., Chini, M.G., Parisi, V., Mensitieri, F., Malafronte, N., Bifulco, G., Bisio, A., De Tommasi, N., Bader, A., “Diterpenoid constituents of Psiadia punctulata and evaluation of their antimicrobial activity.”, J. Nat. Prod.2022, 85, 1667-1680. https://doi.org/10.1021/acs.jnatprod.1c01093
  39. De Vita, S., Finamore, C., Chini, M.G., Saviano, G., De Felice, V., De Marino, S., Lauro, G., Casapullo, A., Fantasma, F., Trombetta, F., Bifulco, G., Iorizzi, M., “Phytochemical analysis of the methanolic extract and essential oil from leaves of industrial hemp Futura 75 Cultivar: Isolation of a new cannabinoid derivative and biological profile using computational approaches.”, Plants, 2022, 11, 1671. https://doi.org/10.3390/plants11131671
  40. Gazzillo, E., Terracciano, S., Ruggiero, D., Potenza, M., Chini, M.G., Lauro, G., Fischer, K., Hofstetter, R.K., Giordano, A., Werz, O., Bruno, I., Bifulco, G., “Repositioning of quinazolinedione-based compounds on soluble epoxide hydrolase (sEH) through 3D structure-based pharmacophore model-driven Iinvestigation.”, Molecules, 2022, 27, 3866. https://doi.org/10.3390/molecules27123866
  41. Scala, M.C., Di Micco, S., Lanzillotta, D., Musella, S., Di Sarno, V., Parrino, B., Cascioferro, S.M., Bifulco, G., Trapasso, F., Campiglia, P., Sala, M., “Corrigendum: Overcome chemoresistance: biophysical and structural analysis of synthetic FHIT-derived peptides (Front. Mol. Biosci., (2021), 8, (715263), 10.3389/fmolb.2021.715263).”, Front. Mol. Biosci.2022, 9, 915838. https://doi.org/10.3389/fmolb.2022.915838
  42. Boudermine, S., Parisi, V., Lemoui, R., Boudiar, T., Chini, M.G., Franceschelli, S., Pecoraro, M., Pascale, M., Bifulco, G., Braca, A., De Tommasi, N., De Leo, M., “Cytotoxic sesquiterpenoids from Ammoides atlantica aerial parts.”, J. Nat. Prod.2022, 85, 647-656. https://doi.org/10.1021/acs.jnatprod.1c01211
  43. Masullo, M., Lauro, G., Cerulli, A., Bifulco, G., Piacente, S., “Corylus avellana: A source of diarylheptanoids with α-glucosidase inhibitory activity evaluated by in vitro and in silico studies.”, Front. Plant Sci.2022, 13, 805660. https://doi.org/10.3389/fpls.2022.805660
  44. 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
  45. Ureña-Vacas, I., González-Burgos, E., De Vita, S., Divakar, P.K., Bifulco, G., Gómez-Serranillos, M.P., “Phytochemical characterization and pharmacological properties of lichen extracts from Cetrarioid clade by multivariate analysis and molecular docking”, Evid. Based Complementary Altern. Med., 2022, 2022, 5218248. https://doi.org/10.1155/2022/5218248
  46. Baradaran Rahimi, V., Momeni-Moghaddam, M.A., Chini, M.G., Saviano, A., Maione, F., Bifulco, G., Rahmanian-Devin, P., Jebalbarezy, A., Askari, V.R., “Carnosol Attenuates LPS-Induced Inflammation of Cardiomyoblasts by Inhibiting NF-B: A Mechanistic in Vitro and in Silico Study.”, Evid. Based Complementary Altern. Med., 2022, 2022, 7969422. https://doi.org/10.1155/2022/7969422
  47. Saviano, A., De Vita, S., Chini, M.G., Marigliano, N., Lauro, G., Casillo, G.M., Raucci, F., Iorizzi, M., Hofstetter, R.K., Fischer, K., Koeberle, A., Werz, O., Maione, F., Bifulco, G., “In silico, in vitro, and in vivo analysis of tanshinone IIA and cryptotanshinone from Salvia miltiorrhiza as modulators of cyclooxygenase-2/mPGES-1/endothelial prostaglandin EP3 pathway.”, Biomolecules2022, 12, 99. https://doi.org/10.3390/biom12010099
  48. 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
  49. Di Sarno, V., Lauro, G., Musella, S., Ciaglia, T., Vestuto, V., Sala, M., Scala, M.C., Smaldone, G., Di Matteo, F., Novi, S., Tecce, M.F., Moltedo, O., Bifulco, G., Campiglia, P., Gomez-Monterrey, I.M., Snoeck, R., Andrei, G., Ostacolo, C., Bertamino, A., “Identification of a dual acting SARS-CoV-2 proteases inhibitor through in silico design and step-by-step biological characterization.”, Eur. J. Med. Chem.2021, 226, 113863. https://doi.org/10.1016/j.ejmech.2021.113863
  50. De Vita, S., Chini, M.G., Bifulco, G., Lauro, G., “Insights into the ligand binding to bromodomain‐containing protein 9 (BRD9): A guide to the selection of potential binders by computational methods.”, Molecules2021,26, 7192. https://doi.org/10.3390/molecules26237192
  51. Scala, M.C., Di Micco, S., Lanzillotta, D., Musella, S., Di Sarno, V., Parrino, B., Casciofierro, S.M., Bifulco, G., Trapasso, F., Campiglia, P., Sala, M., “Overcome chemoresistance: Biophysical and structural analysis of synthetic FHIT-derived peptides.”, Front. Mol. Biosci.2021, 8, 715263. https://doi.org/10.3389/fmolb.2021.715263
  52. De Vita, S., Chini, M.G., Saviano, G., Finamore, C., Festa, C., Lauro, G., De Marino, S., Russo, R., Avagliano, C., Casapullo, A., Calignano, A., Bifulco, G., Iorizzi, M., “Biological profile of two gentiana lutea l. Metabolites using computational approaches and in vitro tests.”, Biomolecules2021, 11, 1490. https://doi.org/10.3390/biom11101490
  53. Zadali, R.; Nejad-Ebrahimi, S.; Hadjiakhoondi, A.; Fiengo, L.; D’Ambola, M.; De Vita, S.; Tofighi, Z.; Chini, M. G.; Bifulco, G.; De Tommasi, N., “Diterpenoids from Zhumeria majdae roots as potential heat shock protein 90 (Hsp90) modulators.”, Phytochemistry, 2021, 185, 112685. https://doi.org/10.1016/j.phytochem.2021.112685
  54. 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. https://doi.org/10.1016/j.ejmech.2021.113693
  55. Potenza, M.; Cavalluzzi, M. M.; Milani, G.; Lauro, G.; Carino, A.; Roselli, R.; Fiorucci, S.; Zampella, A.; Pierri, C. L.; Lentini, G.; Bifulco, G., “Inverse Virtual Screening for the rapid re-evaluation of the presumed biological safe profile of natural products. The case of steviol from Stevia rebaudiana glycosides on farnesoid X receptor (FXR).”, Bioorg. Chem., 2021, 111, 104897. https://doi.org/10.1016/j.bioorg.2021.104897
  56. Nalli, Y.; Jan, S.; Lauro, G.; Ur Rasool, J.; Lone, W. I.; Sarkar, A. R.; Banday, J.; Bifulco, G.; Laatsch, H.; Syed, S. H.; Ali, A., “Isolation, synthesis And structure determination of cannabidiol derivatives and their cytotoxic activities.”, Nat. Prod. Res., 2021, 35, 471-480. https://doi.org/10.1080/14786419.2019.1638381
  57. Masullo, M.; Lauro, G.; Cerulli, A.; Kontek, B.; Olas, B.; Bifulco, G.; Piacente, S.; Pizza, C., “Giffonins, Antioxidant Diarylheptanoids from Corylus avellana, and Their Ability to Prevent Oxidative Changes in Human Plasma Proteins.”, J. Nat. Prod., 2021, 84, 646-653. https://doi.org/10.1021/acs.jnatprod.0c01251
  58. Fiengo, L.; Lauro, G.; Bellone, M. L.; Bifulco, G.; Dal Piaz, F.; De Tommasi, N., “The plant diterpene epoxysiderol targets Hsp70 in cancer cells, affecting its ATPase activity and reducing its translocation to plasma membrane.”, Int. J. Biol. Macromol., 2021, 189, 262-270. https://doi.org/10.1016/j.ijbiomac.2021.08.138
  59. 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. https://doi.org/10.3389/fchem.2021.676631
  60. Di Micco, S.; Musella, S.; Scala, M. C.; Sala, M.; Campiglia, P.; Bifulco, G.; Fasano, A., “In silico analysis revealed potential anti-SARS-CoV-2 main protease activity by the zonulin inhibitor larazotide acetate.”, Front. Chem., 2021, 8, 628609. https://doi.org/10.3389/fchem.2020.628609
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  129. Terracciano, S.; Chini, M. G.; Dal Piaz, F.; Vassallo, A.; Riccio, R.; Bruno, I.; Bifulco, G., “Dimeric and trimeric triazole based molecules as a new class of Hsp90 molecular chaperone inhibitors.”, Eur. J. Med. Chem., 2013, 65, 464-476. https://doi.org/10.1016/j.ejmech.2013.05.016
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  135. Di Micco, S.; Zampella, A.; D’Auria, M. V.; Festa, C.; De Marino, S.; Riccio, R.; Butts, C. P.; Bifulco, G., “Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of 13C chemical shifts.”, Beilstein J. Org. Chem., 2013, 9, 2940-2949. https://doi.org/10.3762/bjoc.9.331
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  137. Dal Piaz, F.; Cotugno, R.; Lepore, L.; Vassallo, A.; Malafronte, N.; Lauro, G.; Bifulco, G.; Belisario, M. A.; De Tommasi, N., “Chemical proteomics reveals Hsp70 1A as a target for the anticancer diterpene oridonin in Jurkat cells.”, J. Proteomics, 2013, 82, 14-26. https://doi.org/10.1016/j.jprot.2013.01.030
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  157. Cheruku, P.; Plaza, A.; Lauro, G.; Keffer, J.; Lloyd, J. R.; Bifulco, G.; Bewley, C. A., “Discovery and synthesis of namalide reveals a new anabaenopeptin scaffold and peptidase inhibitor.”, J. Med. Chem., 2012, 55, 735-742. https://doi.org/10.1021/jm201238p
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  159. Monti, M. C.; Chini, M. G.; Margarucci, L.; Riccio, R.; Bifulco, G.; Casapullo, A., “The binding mode of cladocoran A to the human group IIA phospholipase A2.”, ChemBioChem, 2011, 12, 2686-2691. https://doi.org/10.1002/cbic.201100478
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  165. Di Micco, S.; Mazué, F.; Daquino, C.; Spatafora, C.; Delmas, D.; Latruffe, N.; Tringali, C.; Riccio, R.; Bifulco, G., “Structural basis for the potential antitumour activity of DNA-interacting benzo[kl]xanthene lignans.”, Org. Biomol. Chem., 2011, 9, 701-710. https://doi.org/10.1039/c0ob00480d
  166. De Simone, R.; Chini, M. G.; Bruno, I.; Riccio, R.; Mueller, D.; Werz, O.; Bifulco, G., “Structure-based discovery of inhibitors of microsomal prostaglandin E2 synthase-1, 5-lipoxygenase and 5-lipoxygenase-activating protein: Promising hits for the development of new anti-inflammatory agents.”, J. Med. Chem., 2011, 54, 1565-1575. https://doi.org/10.1021/jm101238d
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  169. Cipriani, S.; Mencarelli, A.; Chini, M. G.; Distrutti, E.; Renga, B.; Bifulco, G.; Baldelli, F.; Donini, A.; Fiorucci, S., “The bile acid receptor GPBAR-1 (TGR5) modulates integrity of intestinal barrier and immune response to experimental colitis.”, PLoS One, 2011, 6, e25637. https://doi.org/10.1371/journal.pone.0025637
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  194. Chini, M. G.; Riccio, R.; Bifulco, G., “DFT/NMR integrated approach: A valid support to the total synthesis of chiral molecules.”, Magn. Reson. Chem., 2008, 46, 962-968. https://doi.org/10.1002/mrc.2288
  195. Bifulco, G.; Mangoni, A., “1H-1H scalar coupling across two stacked aromatic rings: DFT calculations and experimental proof.”, Magn. Reson. Chem., 2008, 46, 199-201. https://doi.org/10.1002/mrc.2171
  196. Troisi, F.; Russo, A.; Gaeta, C.; Bifulco, G.; Neri, P., “Aramidocalix[4]arenes as new anion receptors.”, Tetrahedron Lett., 2007, 48, 7986-7989. https://doi.org/10.1016/j.tetlet.2007.09.046
  197. Rosselli, S.; Bruno, M.; Maggio, A.; Bellone, G.; Formisano, C.; Mattia, C. A.; Di Micco, S.; Bifulco, G., “Two new flavonoids from Bonannia graeca: A DFT-NMR combined approach in solving structures.”, Eur. J. Org. Chem., 2007, 2007, 2504-2510. https://doi.org/10.1002/ejoc.200600969
  198. Maulucci, N.; Chini, M. G.; Di Micco, S.; Izzo, I.; Cafaro, E.; Russo, A.; Gallinari, P.; Paolini, C.; Nardi, M. C.; Casapullo, A.; Riccio, R.; Bifulco, G.; De Riccardis, F., “Molecular insights into azumamide E histone deacetylases inhibitory activity.”, J. Am. Chem. Soc., 2007, 129, 3007-3012. https://doi.org/10.1021/ja0686256
  199. Martino, L.; Virno, A.; Pagano, B.; Virgilio, A.; Di Micco, S.; Galeone, A.; Giancola, C.; Bifulco, G.; Mayol, L.; Randazzo, A., “Structural and thermodynamic studies of the interaction of distamycin A with the parallel quadruplex structure [d(TGGGGT)]4.”, J. Am. Chem. Soc., 2007, 129, 16048-16056. https://doi.org/10.1021/ja075710k
  200. Manzo, E.; Gavagnin, M.; Bifulco, G.; Cimino, P.; Di Micco, S.; Ciavatta, M. L.; Guo, Y. W.; Cimino, G., “Aplysiols A and B, squalene-derived polyethers from the mantle of the sea hare Aplysia dactylomela.”, Tetrahedron, 2007, 63, 9970-9978. https://doi.org/10.1016/j.tet.2007.07.055
  201. D’Ursi, A.; Caliendo, G.; Perissutti, E.; Santagada, V.; Severino, B.; Albrizio, S.; Bifulco, G.; Spisani, S.; Temussi, P. A., “Conformation – Activity relationship of peptide T and new pseudocyclic hexapeptide analogs.”, J. Pept. Sci., 2007, 13, 413-421. https://doi.org/10.1002/psc.865
  202. Bifulco, G.; Riccio, R.; Gaeta, C.; Neri, P., “Quantum mechanical calculations of conformationally relevant 1H and 13C NMR chemical shifts of N-, O-, and S-substituted calixarene systems.”, Chem. Eur. J., 2007, 13, 7185-7194. https://doi.org/10.1002/chem.200700238
  203. Bifulco, G.; Dambruoso, P.; Gomez-Paloma, L.; Riccio, R., “Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods.” Chem. Rev., 2007, 107, 3744-3779. https://doi.org/10.1021/cr030733c
  204. Bassarello, C.; Bifulco, G.; Montoro, P.; Skhirtladze, A.; Kemertelidze, E.; Pizza, C.; Piacente, S., “Gloriosaols A and B, two novel phenolics from Yucca gloriosa: structural characterization and configurational assignment by a combined NMR-quantum mechanical strategy.”, Tetrahedron, 2007, 63, 148-154. https://doi.org/10.1016/j.tet.2006.10.034
  205. Bassarello, C.; Bifulco, G.; Montoro, P.; Skhirtladze, A.; Benidze, M.; Kemertelidze, E.; Pizza, C.; Piacente, S., “Yucca gloriosa: A source of phenolic derivatives with strong antioxidant activity.”, J. Agric. Food. Chem., 2007, 55, 6636-6642. https://doi.org/10.1021/jf071131n
  206. Sepe, V.; D’Orsi, R.; Borbone, N.; Valeria D’Auria, M.; Bifulco, G.; Monti, M. C.; Catania, A.; Zampella, A., “Callipeltins F-I: New antifungal peptides from the marine sponge Latrunculia sp.”, Tetrahedron, 2006, 62, 833-840. https://doi.org/10.1016/j.tet.2005.10.058
  207. Rodriquez, M.; Terracciano, S.; Cini, E.; Settembrini, G.; Bruno, I.; Bifulco, G.; Taddei, M.; Gomez-Paloma, L., “Total synthesis, NMR solution structure, and binding model of the potent histone deacetylase inhibitor FR235222.”, Angew. Chem. Int. Ed., 2006, 45, 423-427. https://doi.org/10.1002/anie.200501995
  208. Piccialli, V.; Caserta, T.; Caruso, L.; Gomez-Paloma, L.; Bifulco, G., “RuO4-mediated oxidative polycyclization of linear polyenes. A new approach to the synthesis of the bis-THF diol core of antitumour cis-cis adjacent bis-THF annonaceous acetogenins.”, Tetrahedron, 2006, 62, 10989-11007. https://doi.org/10.1016/j.tet.2006.08.038
  209. Izzo, I.; Maulucci, N.; Bifulco, G.; De Riccardis, F., “Total synthesis of azumamides A and E.”, Angew. Chem. Int. Ed., 2006, 45, 7557-7560. https://doi.org/10.1002/anie.200602033
  210. Di Marzo, M.; Casapullo, A.; Bifulco, G.; Cimino, P.; Ligresti, A.; Di Marzo, V.; Riccio, R.; Gomez-Paloma, L., “Synthesis, conformational analysis and CB1 binding affinity of hairpin-like anandamide pseudopeptide mimetics.”, J. Pept. Sci., 2006, 12, 575-591. https://doi.org/10.1002/psc.754
  211. Cimino, P.; Bifulco, G.; Riccio, R.; Gomez-Paloma, L.; Barone, V., “On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins.”, Org. Biomol. Chem., 2006, 4, 1242-1251. https://doi.org/10.1039/b514890a
  212. Bruno, I.; Dambruoso, P.; Terracciano, S.; Bifulco, G. “Critical surveys covering the year 2004: Total synthesis of natural products.” In Seminars in Organic Synthesis, 2006, Vol. 15, pp 289-322.
  213. Bassarello, C.; Zampella, A.; Monti, M. C.; Gomez-Paloma, L.; D’Auria, M. V.; Riccio, R.; Bifulco, G., “Quantum mechanical calculation of coupling constants in the configurational analysis of flexible systems: Determination of the configuration of callipeltin A.”, Eur. J. Org. Chem., 2006, 2006, 604-609. https://doi.org/10.1002/ejoc.200500740
  214. Terracciano, S.; Bruno, I.; Bifulco, G.; Avallone, E.; Smith, C. D.; Gomez-Paloma, L.; Riccio, R., “Synthesis, solution structure, and bioactivity of six new simplified analogues of the natural cyclodepsipeptide jaspamide.”, Bioorg. Med. Chem., 2005, 13, 5225-5239. https://doi.org/10.1016/j.bmc.2005.05.042
  215. Rodriquez, M.; Bassarello, C.; Bifulco, G.; Gomez-Paloma, L.; Mann, A.; Marchetti, M.; Schoenfelder, A.; Taddei, M., “Synthesis of kainoids via a highly stereoselective hydroformylation of kainic acid.”, Synlett, 2005, 2005, 1581-1585. https://doi.org/10.1055/s-2005-869835
  216. Plaza, A.; Perrone, A.; Balestrieri, C.; Balestrieri, M. L.; Bifulco, G.; Carbone, V.; Hamed, A.; Pizza, C.; Piacente, S., “New antiproliferative 14,15-secopregnane glycosides from Solenostemma argel.”, Tetrahedron, 2005, 61, 7470-7480. https://doi.org/10.1016/j.tet.2005.05.048
  217. Di Micco, S.; Bassarello, C.; Bifulco, G.; Riccio, R.; Gomez-Paloma, L., “Differential-frequency saturation transfer difference NMR spectroscopy allows the detection of different ligand-DNA binding modes.”, Angew. Chem. Int. Ed., 2005, 45, 224-228. https://doi.org/10.1002/anie.200501344
  218. Dambruoso, P.; Bassarello, C.; Bifulco, G.; Appendino, G.; Battaglia, A.; Guerrini, A.; Fontana, G.; Gomez-Paloma, L., “2′-Methyl taxanes: Synthesis and NMR configurational assignment.”, Tetrahedron Lett., 2005, 46, 3411-3415. https://doi.org/10.1016/j.tetlet.2005.03.095
  219. Dambruoso, P.; Bassarello, C.; Bifulco, G.; Appendino, G.; Battaglia, A.; Fontana, G.; Gomez-Paloma, L., “Advances in the Universal NMR Database approach. 2′-Substituted taxanes as probes for an improved protocol of diastereomeric differentiation.”, Org. Lett., 2005, 7, 983-986. https://doi.org/10.1021/ol047600d
  220. Caserta, T.; Piccialli, V.; Gomez-Paloma, L.; Bifulco, G., “RuO4-catalyzed oxidative polycyclization of squalene. Determination of the configuration of the penta-tetrahydrofuranyl diol product.”, Tetrahedron, 2005, 61, 927-939. https://doi.org/10.1016/j.tet.2004.11.018
  221. Bifulco, G.; Gomez-Paloma, L.; Riccio, R.; Gaeta, C.; Troisi, F.; Neri, P., “Quantum mechanical calculations of conformationally relevant 1H and 13C NMR chemical shifts of calixarene systems.”, Org. Lett., 2005, 7, 5757-5760. https://doi.org/10.1021/ol052166g
  222. Ardá, A.; Rodríguez, J.; Nieto, R. M.; Bassarello, C.; Gomez-Paloma, L.; Bifulco, G.; Jiménez, C., “NMR J-based analysis of nitrogen-containing moieties and application to dysithiazolamide, a new polychlorinated dipeptide from Dysidea sp.”, Tetrahedron, 2005, 61, 10093-10098. https://doi.org/10.1016/j.tet.2005.08.011
  223. Terracciano, S.; Bruno, I.; Bifulco, G.; Copper, J. E.; Smith, C. D.; Gomez-Paloma, L.; Riccio, R., “Synthesis, conformational analysis, and cytotoxicity of new analogues of the natural cyclodepsipeptide jaspamide.”, J. Nat. Prod., 2004, 67, 1325-1331. https://doi.org/10.1021/np049955b
  224. Plaza, A.; Piacente, S.; Perrone, A.; Hamed, A.; Pizza, C.; Bifulco, G., “Stemmosides C and D, two novel unusual pregnane glycosides from Solenostemma argel: Structural elucidation and configurational study by a combined NMR-quantum mechanical strategy.”, Tetrahedron, 2004, 60, 12201-12209. https://doi.org/10.1016/j.tet.2004.10.021
  225. Izzo, I.; Della Monica, C.; Bifulco, G.; De Riccardis, F., “Studies towards the total synthesis of contignasterol.”, Tetrahedron, 2004, 60, 5577-5586. https://doi.org/10.1016/j.tet.2004.04.083
  226. Duca, D.; Bifulco, G.; Barone, G.; Casapullo, A.; Fontana, A., “SCSA code: Applications on the cyclopeptide renieramide.”, J. Chem. Inf. Comput. Sci., 2004, 44, 1024-1030. https://doi.org/10.1021/ci034258v
  227. Cimino, P.; Improta, R.; Bifulco, G.; Riccio, R.; Gomez-Paloma, L.; Barone, V., “Nucleophilic cyclopropane ring opening in duocarmycin SA derivatives by methanol under acid conditions: A quantum mechanical study in the gas-phase and in solution.”, J. Org. Chem., 2004, 69, 2816-2824. https://doi.org/10.1021/jo0303517
  228. Cimino, P.; Gomez-Paloma, L.; Duca, D.; Riccio, R.; Bifulco, G., “Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.”, Magn. Reson. Chem., 2004, 42, S26-S33. https://doi.org/10.1002/mrc.1410
  229. Bifulco, G.; Bassarello, C.; Riccio, R.; Gomez-Paloma, L., “Quantum mechanical calculations of NMR J coupling values in the determination of relative configuration in organic compounds.”, Org. Lett., 2004, 6, 1025-1028. https://doi.org/10.1021/ol049913e
  230. Bassarello, C.; Lazzaroni, S.; Bifulco, G.; Lo Cantore, P.; Iacobellis, N. S.; Riccio, R.; Gomez-Paloma, L.; Evidente, A., “Tolaasins A-E, five new lipodepsipeptides produced by Pseudomonas tolaasii.”, J. Nat. Prod., 2004, 67, 811-816. https://doi.org/10.1021/np0303557
  231. Zampella, A.; Sepe, V.; D’Orsi, R.; Bifulco, G.; Bassarello, C.; D’Auria, M. V., “Stereochemical assignment of the C23-C35 portion of sphinxolide/reidispongiolide class of natural products by asymmetric synthesis.” Tetrahedron Asymm., 2003, 14, 1787-1798. https://doi.org/10.1016/S0957-4166(03)00372-0
  232. Riccio, R.; Bifulco, G.; Cimino, P.; Bassarello, C.; Gomez-Paloma, L., “Stereochemical analysis of natural products. Approaches relying on the combination of NMR spectroscopy and computational methods.”, Pure Appl. Chem., 2003, 75, 295-308. https://doi.org/10.1351/pac200375020295
  233. Plaza, A.; Bifulco, G.; Hamed, A. I.; Pizza, C.; Piacente, S., “Argeloside A and B, two novel 14,15-secopregnane glycosides from Solenostemma argel.”, Tetrahedron Lett., 2003, 44, 8553-8558. https://doi.org/10.1016/j.tetlet.2003.09.132
  234. Bifulco, G.; Gomez-Paloma, L.; Riccio, R., “Configurational analysis of the natural product passifloricin A by quantum mechanical 13C NMR GIAO chemical shift calculations.”, Tetrahedron Lett., 2003, 44, 7137-7141. https://doi.org/10.1016/S0040-4039(03)01810-0
  235. Bifulco, G.; Caserta, T.; Gomez-Paloma, L.; Piccialli, V., “Erratum: RuO4-promoted syn-oxidative polycyclization of isoprenoid polyenes: A new stereoselective cascade process (Tetrahedron Letters (2002) 43 (9265)).”, Tetrahedron Lett. 2003, 44, 3429. https://doi.org/10.1016/S0040-4039(03)00566-5
  236. Bifulco, G.; Caserta, T.; Gomez-Paloma, L.; Piccialli, V., “RuO4-promoted oxidative polycyclization of isoprenoid polyenes. A further insight into the stereochemistry of the process.”, Tetrahedron Lett.,2003, 44, 5499-5503. https://doi.org/10.1016/S0040-4039(03)01254-1
  237. Bassarello, C.; Cimino, P.; Gomez-Paloma, L.; Riccio, R.; Bifulco, G., “Simulation of 2D 1H homo- and 1H-13C heteronuclear NMR spectra of organic molecules by DFT calculations of spin-spin coupling constants and 1H and 13C-chemical shifts.”, Tetrahedron, 2003, 59, 9555-9562. https://doi.org/10.1016/j.tet.2003.10.001
  238. Bassarello, C.; Cimino, P.; Bifulco, G.; Boger, D. L.; Smith, J. A.; Chazin, W. J.; Gomez-Paloma, L., “NMR Structure of the (+)-CPI-indole/d(GACTAATTGAC)-d(GTCAATTAGTC) Covalent Complex.”, ChemBioChem, 2003, 4, 1188-1193. https://doi.org/10.1002/cbic.200300642
  239. Zampella, A.; Bassarello, C.; Bifulco, G.; Gomez-Paloma, L.; D’Auria, M. V., “Stereochemistry of sphinxolides and reidispongiolides. Asymmetric synthesis of the C17-C22 fragment of reidispongiolide A.”, Eur. J. Org. Chem., 2002, 2002, 785-790. https://doi.org/10.1002/1099-0690(200203)2002:5<785::AID-EJOC785>3.0.CO;2-N
  240. Piacente, S.; Bifulco, G.; Pizza, C.; Stochmal, A.; Oleszek, W., “A novel phenolic spiro derivative, Yuccaone A, from Yucca schidigera bark.”, Tetrahedron Lett., 2002, 43, 9133-9136. https://doi.org/10.1016/S0040-4039(02)02244-X
  241. Della Monica, C.; Randazzo, A.; Bifulco, G.; Cimino, P.; Aquino, M.; Izzo, I.; De Riccardis, F.; Gomez-Paloma, L., “Structural revision of halipeptins: Synthesis of the thiazoline unit and isolation of halipeptin C.”, Tetrahedron Lett., 2002, 43, 5707-5710. https://doi.org/10.1016/S0040-4039(02)01209-1
  242. D’Acquarica, I.; Di Giovanni, M. C.; Gasparrini, F.; Misiti, D.; D’Arrigo, C.; Fagnano, N.; Guarnieri, D.; Iacono, G.; Bifulco, G.; Riccio, R., “Isolation and structure elucidation of four new triterpenoid estersaponins from fruits of Pittosporum tobira AIT.”, Tetrahedron, 2002, 58, 10127-10136. https://doi.org/10.1016/S0040-4020(02)01364-9
  243. Cimino, P.; Bifulco, G.; Evidente, A.; Abouzeid, M.; Riccio, R.; Gomez-Paloma, L., “Extension of the J-based configuration analysis to multiple conformer equilibria: An application to sapinofuranone A.”, Org. Lett., 2002, 4, 2779-2782. https://doi.org/10.1021/ol026310z
  244. Ciasullo, L.; Casapullo, A.; Cutignano, A.; Bifulco, G.; Debitus, C.; Hooper, J.; Gomez-Paloma, L.; Riccio, R., “Renieramide, a cyclic tripeptide from the Vanuatu sponge Reniera n. sp.”, J. Nat. Prod., 2002, 65, 407-410. https://doi.org/10.1021/np010383u
  245. Bifulco, G.; Smith, J. A.; Chazin, W. J.; Gomez-Paloma, L. “Molecular basis for recognition and binding of specific DNA sequences by calicheamicin and duocarmycin.” In Advances in DNA Sequence-Specific Agents2002, Vol. 4, pp 47-73. https://doi.org/10.1016/S1067-568X(02)80005-6
  246. Bifulco, G.; Caserta, T.; Gomez-Paloma, L.; Piccialli, V., “RuO4-promoted syn-oxidative polycyclization of isoprenoid polyenes: A new stereoselective cascade process.”, Tetrahedron Lett., 2002, 43, 9265-9269. https://doi.org/10.1016/S0040-4039(02)02304-3
  247. Barone, G.; Gomez-Paloma, L.; Duca, D.; Silvestri, A.; Riccio, R.; Bifulco, G., “Structure validation of natural products by quantum-mechanical GIAO calculations of 13C NMR chemical shifts.”, Chem. Eur. J., 2002, 8, 3233-3239. https://doi.org/10.1002/1521-3765(20020715)8:14<3233::AID-CHEM3233>3.0.CO;2-0
  248. Barone, G.; Duca, D.; Silvestri, A.; Gomez-Paloma, L.; Riccio, R.; Bifulco, G., “Determination of the relative stereochemistry of flexible organic compounds by Ab initio methods: Conformational analysis and boltzmann-averaged GIAO 13C NMR chemical shifts.”, Chem. Eur. J., 2002, 8, 3240-3245. https://doi.org/10.1002/1521-3765(20020715)8:14<3240::AID-CHEM3240>3.0.CO;2-G
  249. Randazzo, A.; Bifulco, G.; Giannini, C.; Bucci, M.; Debitus, C.; Cirino, G.; Gomez-Paloma, L., “Halipeptins A and B: Two novel potent anti-inflammatory cyclic depsipeptides from the Vanuatu marine sponge Haliclona species.”, J. Am. Chem. Soc., 2001, 123, 10870-10876. https://doi.org/10.1021/ja010015c
  250. Cutignano, A.; Bruno, I.; Bifulco, G.; Casapullo, A.; Debitus, C.; Gomez-Paloma, L.; Riccio, R., “Dactylolide, a new cytotoxic macrolide from the vanuatu sponge Dactylospongia sp.”, Eur. J. Org. Chem., 2001, 775-778. https://doi.org/10.1002/1099-0690(200102)2001:4<775::AID-EJOC775>3.0.CO;2-Z
  251. Cimino, P.; Bifulco, G.; Casapullo, A.; Bruno, I.; Gomez-Paloma, L.; Riccio, R., “Isolation and NMR characterization of rosacelose, a novel sulfated polysaccharide from the sponge Mixylla rosacea.”, Carbohydr. Res., 2001, 334, 39-47. https://doi.org/10.1016/S0008-6215(01)00141-0
  252. Casapullo, A.; Cutignano, A.; Bruno, I.; Bifulco, G.; Debitus, C.; Gomez-Paloma, L.; Riccio, R., “Makaluvamine P, a new cytotoxic pyrroloiminoquinone from Zyzzya cf. fuliginosa.”, J. Nat. Prod., 2001, 64, 1354-1356. https://doi.org/10.1021/np010053+
  253. Caruso, M.; Maitan, M. A.; Bifulco, G.; Miele, C.; Vigliotta, G.; Oriente, F.; Formisano, P.; Beguinot, F., “Activation and mitochondrial translocation of protein kinase Cδ are necessary for insulin stimulation of pyruvate dehydrogenase complex activity in muscle and liver cells.” J. Biol. Chem., 2001, 276, 45088-45097. https://doi.org/10.1074/jbc.M105451200
  254. Bassarello, C.; Bifulco, G.; Zampella, A.; D’Auria, M. V.; Riccio, R.; Gomez-Paloma, L., “Stereochemical studies on sphinxolide: Advances in the J-based NMR determination of the relative configuration of flexible systems.”, Eur. J. Org. Chem., 2001, 2001, 39-44. https://doi.org/10.1002/1099-0690(200101)2001:1<39::AID-EJOC39>3.0.CO;2-9
  255. Bassarello, C.; Bifulco, G.; Evidente, A.; Riccio, R.; Gomez-Paloma, L., “Stereochemical studies on ascaulitoxin: A J-based NMR configurational analysis of a nitrogen substituted system.”, Tetrahedron Lett., 2001, 42, 8611-8613. https://doi.org/10.1016/S0040-4039(01)01815-9
  256. Smith, J. A.; Bifulco, G.; Case, D. A.; Boger, D. L.; Gomez-Paloma, L.; Chazin, W. J., “The structural basis for in situ activation of DNA alkylation by duocarmycin SA.”, J. Mol. Biol., 2000, 300, 1195-1204. https://doi.org/10.1006/jmbi.2000.3887
  257. Cutignano, A.; Bifulco, G.; Bruno, I.; Casapullo, A.; Gomez-Paloma, L.; Riccio, R., “Dragmacidin F: A new antiviral bromoindole alkaloid from the mediterranean sponge Halicortex sp.”, Tetrahedron, 2000, 56, 3743-3748. https://doi.org/10.1016/S0040-4020(00)00281-7
  258. Casapullo, A.; Bifulco, G.; Bruno, I.; Riccio, R., “New bisindole alkaloids of the topsentin and hamacanthin classes from the Mediterranean marine sponge Rhaphisia lacazei.”, J. Nat. Prod., 2000, 63, 447-451. https://doi.org/10.1021/np9903292
  259. Kragelund, B. B.; Jönsson, M.; Bifulco, G.; Chazin, W. J.; Nilsson, H.; Finn, B. E.; Linse, S., “Hydrophobic core substitutions in calbindin D(9k): Effects on Ca2+ binding and dissociation.”, Biochemistry, 1998, 37, 8926-8937. https://doi.org/10.1021/bi9726436
  260. Bifulco, G.; Galeone, A.; Nicolaou, K. C.; Chazin, W. J.; Gomez-Paloma, L., “Solution structure of the complex between the head-to-tail dimer of calicheamicin γ1(I) oligosaccharide and a DNA duplex containing d(ACCT) and d(TCCT) high-affinity binding sites.”, J. Am. Chem. Soc., 1998, 120, 7183-7191. https://doi.org/10.1021/ja973910y
  261. Riccio, R.; Kinnel, R. B.; Bifulco, G.; Scheuer, P. J., “Kakelokelose, a sulfated mannose polysaccharide with anti-HIV activity from the Pacific tunicate Didemnum molle.”, Tetrahedron Lett., 1996, 37, 1979-1982. https://doi.org/10.1016/0040-4039(96)00262-6
  262. Bifulco, G.; Galeone, A.; Gomez-Paloma, L.; Nicolaou, K. C.; Chazin, W. J., “Solution structure of the head-to-head dimer of calicheamicin oligosaccharide domain and d(CGTAGGATATCCTACG)2.”, J. Am. Chem. Soc., 1996, 118, 8817-8824. https://doi.org/10.1021/ja961525n
  263. Iorizzi, M.; Bifulco, G.; De Riccardis, F.; Minale, L.; Riccio, R.; Zollo, F., “Starfish saponins, part 53. A reinvestigation of the polar steroids from the starfish Oreaster reticulatus: Isolation of sixteen steroidal oligoglycosides and six polyhydroxysteroids.”, J. Nat. Prod., 1995, 58, 10-26. https://doi.org/10.1021/np50115a002
  264. Bifulco, G.; Bruno, I.; Riccio, R.; Lavayre, J.; Bourdy, G., “Further brominated bis- and tris-indole alkaloids from the deep-water new caledonian marine sponge Orina sp.”, J. Nat. Prod., 1995, 58, 1254-1260. https://doi.org/10.1021/np50122a017
  265. Bifulco, G.; Bruno, I.; Minale, L.; Riccio, R.; Debitus, C.; Bourdy, G.; Vassas, A.; Lavayre, J., “Bioactive prenylhydroquinone sulfates and a novel C31 furanoterpene alcohol sulfate from the marine sponge, Ircinia sp.”, J. Nat. Prod., 1995, 58, 1444-1449. https://doi.org/10.1021/np50123a017
  266. Bifulco, G.; Bruno, I.; Minale, L.; Riccio, R.; Calignano, A.; Debitus, C., “(±)-Gelliusines A and B, two diastereomeric brominated tris-indole alkaloids from a deep water new caledonian marine sponge (Gellius or Orina sp.).”, J. Nat. Prod., 1994, 57, 1294-1299. https://doi.org/10.1021/np50111a020
  267. Bifulco, G.; Bruno, I.; Minale, L.; Riccio, R., “Novel HIV-inhibitory halistanol Sulfates F-H from a marine sponge, Pseudoaxinissa digitata.”, J. Nat. Prod., 1994, 57, 164-167. https://doi.org/10.1021/np50103a026
  268. Bifulco, G.; Bruno, I.; Paloma, L. G.; Riccio, R., “Edwardsolides A, B And C. New sesquiterpenoid lactones from the Mediterranean octocoral Maasella Edwardsi.”, Nat. Prod. Lett., 1993, 3, 167-171. https://doi.org/10.1080/10575639308043857