Flavones from <i>Muntingia calabura</i> leaves: structural elucidation and SAR for α-glucosidase inhibition by <i>in vitro</i> and <i>in silico</i> evaluation.

ABSTRACT: Phytochemical investigation of Muntingia calabura leaves led to the isolation of three new calaburones (1-3) and 12 known flavones (4-15). Their structures were elucidated by using advanced spectroscopic techniques and compared with existing literature. In vitro assay revealed that 12 out of the 15 flavones demonstrated potential α-glucosidase inhibitory activity compared to a positive control, acarbose. The three most potent compounds (3, 14, and 15), having IC₅₀ values of 5.4, 12.8, and 3.1 μM, respectively, were further investigated using molecular dynamics (MD) simulations to explore the structure-activity relationship (SAR) and assess their interactions with the α-glucosidase enzyme. The SAR analysis suggests that the presence of methoxy groups at C-3 and C-8,

SUBMITTER: Nguyen HX 

PROVIDER: S-EPMC12284876 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature