Ilario Greco

PC11 – Ilario Greco

Dipartimento di Scienze della Salute, Università “Magna Græcia” di Catanzaro, Campus Universitario “S. Venuta”, Viale Europa, 88100 Catanzaro, Italy;

Associazione CRISEA – Centro di Ricerca e Servizi Avanzati per l’Innovazione Rurale, Località Condoleo, 88055 Belcastro (CZ), Italy.

ilario.greco@studenti.unicz.it

In Silico Screening of Natural Product Libraries for α-Glucosidase Inhibitors Targeting Saccharomyces cerevisiae
Greco Ilario^1,2, Rocca Roberta^1,2 and Alcaro Stefano^1,2 ¹ Dipartimento di Scienze della Salute, Università “Magna Græcia” di Catanzaro, Campus Universitario “S. Venuta”, Viale Europa, 88100 Catanzaro, Italy; ² Associazione CRISEA – Centro di Ricerca e Servizi Avanzati per l’Innovazione Rurale, Località Condoleo, 88055 Belcastro (CZ), Italy
Abstract α-Glucosidase is a key enzyme involved in carbohydrate metabolism and represents an important therapeutic target for the management of type 2 diabetes [1], as it catalyzes the final step in the breakdown of complex carbohydrates into glucose. In this study, a virtual screening approach [2] was applied to four natural compound libraries to identify potential inhibitors of α-glucosidase from Saccharomyces cerevisiae. Molecular docking simulations were performed using the Glide software [3] (Schrödinger suite) to evaluate the binding affinity and interaction patterns of the selected compounds within the enzyme active site. Ligands were ranked according to their Glide docking scores, and their binding modes were analyzed to assess interactions with key catalytic residues and overall binding stability. The screening identified several natural compounds with promising inhibitory potential, characterized by favorable docking scores and stable interactions within the active site. These results highlight natural product libraries as a valuable source of bioactive scaffolds and support the use of Glide-based virtual screening approaches for the identification of novel α-glucosidase inhibitors.
References [1] Dirir, A.M.; Daou, M.; Yousef, A.F.; Yousef, L.F. A review of alpha-glucosidase inhibitors from plants as potential candidates for the treatment of type-2 diabetes. Phytochem Rev. 2022,21, 1049-1079. doi: 10.1007/s11101-021-09773-1. [2] Lavecchia, A.; Di Giovanni, C. Virtual screening strategies in drug discovery: a critical review. Curr Med Chem. 2013, 20, 2839-2860. doi: 10.2174/09298673113209990001. [3] Schrödinger Release 2024-2: Glide. Schrödinger, LLC, New York, NY, 2024.