Natural compounds found in Tetradium ruticarpum have been reported to be efficient inhibitors of diabetes-related enzymes. This study assessed the inhibitory effects of isolated compounds from T. ruticarpum on protein tyrosine phosphatase 1B (PTP1B) and -glucosidase (3W37), as well as using density functional theory and molecular docking techniques as computational methods to predict ligand stability and simulate interactions between the studied inhibitory agents and the targeted proteins. Two natural compounds, schinifoline (1) and intergrifoliodiol (2), were recovered from the buds of T. ruticarpum, according to the findings. These compounds (1 and 2) have a high potential for inhibiting PTP1B (IC50 values of 24.3 0.8 and 47.7 1.1 M, respectively) and -glucosidase (IC50 values of 92.1 0.8 and 167.4 0.4 M, respectively) in vitro. The number of interactions acquired through docking simulation and the docking score (DS) values are significantly correlated with the experimental results obtained. Furthermore, careful examination of the structure-activity relationship reveals that the amino acids Arg254 and Arg676 play a significant role in the overall conformational distortion of PTP1B and 3W37 structures, resulting in the loss of enzymatic activity observed in assay-based tests. More research is needed, either to develop better diabetic medications or to validate the significance of the amino acids Arg254 and Arg676 in their function.
Author(S) Details
Dao-Cuong To
Phenikaa University Nano Institute (PHENA), Phenikaa University, Yen Nghia, Ha Dong district, Hanoi 12116, Vietnam.
Phi-Hung Nguyen
Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet, Cau Giay, Hanoi 122100, Vietnam.
Manh Hung Tran
Scientific Management Department, Dong A University, Da Nang City 550000, Vietnam.
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