UPLC-ESI/MS metabolic profiling of L. and M. Roem and investigation of their anti-diabetic activity supported with molecular docking studies.

INTRODUCTION

The genus is one of the phytochemically rich genera of the family Meliaceae. In this study, two species, namely, and M. Roem (formerly ), were selected for in-depth phytochemical profiling with the aid of UPLC-ESI/MS analysis followed by evaluation of their anti-diabetic potential through assessment of -amylase and -glucosidase inhibitory effects, alongside the molecular docking studies on these target enzymes.

MATERIALS AND METHODS

UPLC-ESI/MS technique was applied to tentatively identify the extracts. The anti-diabetic properties were assessed using BioVision -amylase and -glucosidase inhibitor screening kits. Further, the molecular docking studies utilized PyRx® and Discovery Studio software.

RESULTS AND DISCUSSION

The UPLC-ESI/MS analysis led to the identification and quantification of 55 metabolites with their fragmentation patterns for the first time for these two species. Flavonoids represented the main identified class, followed by phenylpropanoids, terpenes, tannins, and others. The two species showed potent enzyme inhibition, where and significantly inhibited -amylase (IC = 4.83 ± 0.01 and 3.50 ± 0.03 μg/mL) compared to pioglitazone (IC = 2.17 ± 0.23 μg/mL), while their -glycosidase inhibitory properties were also potent with (IC = 7.17 ± 0.01 and 6.50 ± 0.69 μg/mL), respectively, compared to acarbose (IC = 4.83 ± 1.02 μg/mL). The enzyme inhibitory activities were further confirmed by molecular docking of the main identified components with the respective binding sockets in both -amylase and -glycosidase enzymes.

CONCLUSION

These promising results could pave the way for a novel discovery of natural phytoconstituents with potent anti-diabetic activity.