Mangosteen Peel (Garcinia mangostana) Compounds as MTNR1B Modulators for Gestational Diabetes: In Silico Study
Abstract
This study explored mangostin derivatives (3.6-dimethylmangostin, 6-deoxy-gamma-mangostin, and alpha-mangostin) as potential MTNR1B modulators using in silico approaches, through a combination of ADMET profiling and molecular docking simulations. Among the tested compounds, 3.6-dimethylmangostin stood out as the most promising, exhibiting strong binding affinity toward MTNR1B, comparable to the standard ligand ML-1, along with favorable pharmacokinetic parameters. Compared with clinically used anti-diabetic agents such as metformin or sulfonylureas, which act mainly through different molecular pathways, mangostin derivatives may offer complementary benefits by targeting MTNR1B in addition to their known glucose-lowering and insulin-sensitizing effects. In contrast, although 6-deoxy-gamma-mangostin showed the most optimal pharmacokinetic parameters, its interaction with the target receptor was the weakest. These results suggest that 3.6-dimethylmangostin holds significant potential for further exploration in in vitro and in vivo studies aimed at confirming its therapeutic relevance in the treatment of GDM.
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