IN SILICO INVESTIGATION OF INTERACTIONS BETWEEN AROMATIC COMPOUNDS FROM CINNAMON BARK (CINNAMOMUM CASSIA) EXTRACT WITH DIPEPTIDYL PEPTIDASE-4 (DPP-4) ENZYME IN TYPE 2 DIABETES TREATMENT

Abstract

Dipeptidyl peptidase-4 (DPP-4) plays a pivotal role in type 2 diabetes treatment as a crucial target enzyme. This study systematically evaluated molecular interactions between thirteen principal aromatic compounds from cinnamon bark (Cinnamomum cassia) and DPP-4 enzyme through molecular docking and pharmacokinetic analysis. Results demonstrated significant binding affinities with DPP-4, with energies ranging from -4.995 to -7.4 kcal/mol. Notably, benzyl benzoate (-7.4 kcal/mol), 1-phenyl-1,2-propanedione (-6.086 kcal/mol), and 1-naphthalenol (-6.352 kcal/mol) exhibited the most promising DPP-4 inhibitory potential. Detailed analysis revealed that hydrophobic interactions (3-8 interactions/complex) and hydrogen bonds (3-5 bonds in some complexes) played primary roles in stabilizing the complexes. Lipinski's rule assessment indicated that the compounds met 4-5 drug-likeness criteria, demonstrating their drug development potential. These findings provide the first scientific evidence for the potential molecular mechanism of cinnamon bark in treating type 2 diabetes through DPP-4 inhibition.