ComputOrgChem Unisa

Drug Design

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 target BRD9, mPGES-1, and sEH, involved in inflammation and cancer.

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. https://doi.org/10.1016/j.ejmech.2021.113693
  • 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
  • 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
  • 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
  • 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
  • Bellone, M. L.; Munõz Camero, C.; Chini, M. G.; Dal Piaz, F.; Hernandez, V.; Bifulco, G.; De Tommasi, N.; Braca, A., Limonoids from Guarea guidonia and Cedrela odorata: Heat Shock Protein 90 (Hsp90) Modulator Properties of Chisomicine D. J. Nat. Prod. 2021, 84, 724-737. https://doi.org/10.1021/acs.jnatprod.0c01217