ComputOrgChem Unisa

Target Identification

Introduction

One of the main challenges in pharmaceutical research is to identify the target(s) of a specific molecule with the purpose of elucidating the mechanism of action or understand side effects that may not be connected to the primary action of the compound. This is particularly important when studying natural products, that sometimes are available in an amount not sufficient for extended tests. To facilitate this procedure, our group developed an innovative approach called Inverse Virtual Screening (more info here and here) that, using an automatic protocol, predicts the binding affinity of a single compound against a panel of selected targets.

Latest papers:

  • Chini, M. G.; Lauro, G.; Bifulco, G., Addressing the target identification and accelerating the repositioning of anti-Inflammatory/anti-cancer organic compounds by computational approaches. Eur. J. Org. Chem. 2021, 2021, 2966-2981. https://doi.org/10.1002/ejoc.202100245
  • 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
  • De Vita, S.; Chini, M. G.; Lauro, G.; Bifulco, G., Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19). RSC Adv. 2020, 10, 40867-40875. https://doi.org/10.1039/d0ra09010g
  • De Vita, S.; Lauro, G.; Ruggiero, D.; Terracciano, S.; Riccio, R.; Bifulco, G., Protein Preparation Automatic Protocol for High-Throughput Inverse Virtual Screening: Accelerating the Target Identification by Computational Methods. J. Chem. Inf. Model. 2019, 59, 4678-4690. https://doi.org/10.1021/acs.jcim.9b00428
  • 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. Med. Chem. 2018, 26, 3953-3957. https://doi.org/10.1016/j.bmc.2018.06.019