The Ph.D. project is based on the design and synthesis of small molecules for oncological and neurodegenerative diseases with multitarget properties. Thus, computational chemistry, synthesis techniques, purification methods, and NMR analysis are studied and performed for this purpose.The activity is performed in a laboratory shared with other research groups.During the first year, several in-silico studies were performed to design ligands suitable for sigma receptors and other ligands with multi-target activity. About thirty molecules were then synthesized. In addition, two students were supervised and trained for their experimental thesis activities.

Sponge-Like Macroporous Cyclodextrin-Based Cryogels for Controlled Drug Delivery-----The CNR - IPCB (Institute for Polymers, Composites, and Biomaterials) has been chosen as the venue for the internship within the master's program "Training of researchers for specific preparation in the field of advanced technologies in Drug Delivery". The topic was the use of polymers for drug absorption and release. This activity is part of a broader research context, which involves using polymeric materials to purify water from pollutants. Monomers, hydrogels, and cryogels were synthesized. The latter, has been extensively studied at the CNR leading to a patent and several papers. For the characterization of the synthesized materials, it has been used different instrumentations, such as UV Spectrophotometer, Matrix Assisted Laser Desorption Ionization Mass Spectrometry (MALDI-TOF MS), Scanning Electron Microscopy (SEM), Thermo Gravimetric Analysis (TGA), and IR spectroscopy. It was, in addition, possible to gain experience in the interpretation of instrumental data such as spectra NMR (Nuclear Magnetic Resonance) and MS. Since the topic addressed is the subject of collaboration among several CNR Institutes, it was necessary to collaborate with researchers of different specializations and serve as a contact element between multiple laboratories. The data obtained demonstrated the possibility of using the modified polymers with the drugs tested so as to achieve a controlled release system.

Targeting the SARS-CoV-2 HR1 with Small Molecules as Inhibitors of the Fusion Process-----In the thesis project, it was chosen to find inhibitors of SARS-CoV-2 entry in-silico.A pharmacophoric model was prepared, based on the target site of the Spike protein, using the Pharmit server, then a virtual screening was performed. Using YASARA software, the target protein was prepared, docking simulations were performed, and the best poses were chosen for the Molecular Dynamics (MD) simulations endly analyzing them with Biovia Discovery Studio. Graphs of the results were then generated. A parallel search has been addressed for potentially active peptides by performing the docking simulation on HDOCK server and re-performed the above procedure.This resulted in a series of compounds and peptides as potential fusion inhibitors of SARS-CoV-2.

The activities have been dispensing, management of the stock, galenic preparations, software management, and education and information of the public. Collaborating with colleagues to solve problems together, get better organized, and thus optimize the work.