Ricerc@Sapienza

The drug design is based on molecular modeling studies performed by the internal computational unit. We employ procedures for the microwave-assisted synthesis and highly automated purifications developed inside the reearch unit. We have developed reasearch projects of antiviral agents (novel classes of HIV NNRTI classes: IAS, PAS, PBTD, DAMNI), antifungal agents (analogues of bifonazole (Ph.D. thesis), ketoconazole and miconazole), antitumor agents (antimitotic agents, ellipticine and CC-1065 analogues, and agents endowed with high apoptotic activity in CML K562 cells and in cells from patients who were imatinib-resistant), antiinflammatory drugs (analogues of lonazolac, tolmetin, lefetamine and sulindac), CNS agents (antidepressant drugs: mianserine analogues and MAO inhibitors, CB₁ endocannabinoid receptor ligands), and synthetic studies of new heterocyclic systems.

AI-driven drug design

The main research focus of the computationa unit is in the application of computer-based methods to speed up the discovery of novel small molecules endowed with promising biological activity. The chemoinformatic approaches moves from classical to more advanced molecular modeling techniques. The research activity include the hit-compounds identification, mainly by virtual screening as well as the hit-to-lead process by re-branching, docking and molecular dynamics.