Study of the structural and vibrational properties of artemisinin as an antimalarial and hypoglycemic molecule

Abstract

Artemisinin, a molecule extracted from Artemisia annua, is widely praised for its effectiveness against malaria. However, recent research has indicated a possible hypoglycemic effect, sparking growing interest in exploring its interactions with biomolecules related to glucose metabolism. The objective of this study is to characterize, through theoretical modeling, the structural, electronic, and vibrational characteristics of artemisinin, as well as its interactions with iron (II) (𝐹𝑒2+) and glucose. The study was conducted using density functional theory (DFT) via Gaussian09 and GaussView6.0 software. Optimized geometries, frontier orbital energy levels (HOMO-LUMO), vibrational frequencies, and electrostatic potential surfaces were analyzed for isolated molecules and complexes formed. The results show that artemisinin interacts effectively with Fe²⁺, particularly at the endoperoxide group, supporting its mechanism of action against malaria. Furthermore, the interaction with glucose reveals stable hydrogen bonds, indicating a structural affinity favorable to a hypoglycemic effect. These results shed new light on the therapeutic versatility of artemisinin and open up exciting prospects for the development of compounds with dual antimalarial and antidiabetic activity