Work

Betula bioactives as potential therapeutics in diabetes mellitus: molecular docking and dynamics study

Year: 2026

Type: article

Abstract: ABSTRACT This study explores the therapeutic potential of bioactive compounds from Betula species in the management of Diabetes Mellitus. Through an extensive literature review, fifteen key Betula molecules were identified and examined for their molecular interactions with DM-associated targets. Analysis revealed 247 overlapping genes shared between the Betula species and diabetes-related targets. Protein–protein interaction analysis further identified 20 core targets, including ALB, IL1B, SRC and PPARG. Functional annotation analysis with GO and KEGG pathways revealed Betula regulate insulin signaling and apoptosis with significant enrichment in the Endocrine Resistance and AGE-RAGE signaling pathways. Molecular docking stimulations evaluated the binding interactions between Betula and the identified targets, revealing significant binding affinity for 9 compounds with 2 targets. Among these, beta Sitosterol exhibited strong binding with PPARG protein (-7.5 kcal/mol), while Isolariciresinol exhibited strong binding with ESR1 protein (-6.6 kcal/mol). Molecular dynamics stimulation was performed to further validate the observed interactions, thereby confirming the stability of the most prominent protein-ligand complexes. beta Betulinic acid-PPARG and beta Sitosterol-ESR1 complexes showed notable stability with RMSF value and displayed favorable interaction throughout the stimulation. These results indicate that Betula species may effectively modulate key molecular pathways involved in DM, highlighting their strong therapeutic potential for diabetes management and future drug development.

Source: In Silico Research in Biomedicine

DOI: 10.1016/j.insi.2026.100489