Identification of Allosteric Modulators of Hemoglobin to Regulate the Oxygenation State for Treatment of Sickle Cell Disease

The research project focuses on the development of a computational model for the selection of novel hemoglobin allosteric modulators, employing virtual binding studies targeting the allosteric site. Selected compounds will be evaluated for their hemoglobin inhibitory activity. The most promising candidates will undergo optimization through further virtual screening and chemical synthesis. These novel molecules will be re-evaluated for their activity on hemoglobin, and subsequent lead compounds will be tested on erythrocytes obtained from patients with sickle cell anemia.