Molecular Docking Simulation Data on Phytocompounds from Methanol Extract of Muntingia calabura

Antioxidant and anti-inflammation properties of Mutingia calabura extracts have been reported by multiple studies, suggesting its potential in treating type 2 diabetes mellitus (T2DM). Inhibition of α-glucosidase has been used as a management of T2DM, where many efforts have been made to find more effective drugs with less side effect. Herein, the research aimed to unveil the potential of phytoconstituents contained in methanol extract of Mutingia calabura leaves in inhibiting α-glucosidase through molecular docking simulation. Firstly, the data of the identified phytocompounds were acquired from a systematic search in Scopus database. The molecular docking was than performed to observe the interaction of the phytocompound with the active sites of human α-glucosidase. We found that fisetin, pinostrobin, and rhamnetin were phytoconstituents with molecular weight of less than 500 g/mol and the highest binding affinity (-7.5, -7.6, and -7.5 kcal/mol, respectively). Based on the residue it forms the interaction with, fisetin was revealed as the most potential α-glucosidase inhibitor candidate. Further in-vitro or in-vivo studies are required to elucidate the role of fisetin along with other M. calabura-derived phytocompounds in T2DM treatment.