Evaluation of in silico antidiabetic activity of phytocompounds of wild bitter gourd on DPP4 target

Nguyễn Lý Đoan Trang Nguyễn Lý Đoan Trang; Lương Thị Thương Lương Thị Thương; Nguyễn Thuỳ Đan Ly Nguyễn Thuỳ Đan Ly; Nguyễn Thị Ngọc Anh Nguyễn Thị Ngọc Anh; Nguyễn Quốc Trung Nguyễn Quốc Trung; Nguyễn Huỳnh Mỹ Trinh Nguyễn Huỳnh Mỹ Trinh; Phạm Cảnh Em Phạm Cảnh Em

doi:10.59294/HIUJS.VOL.6.2024.627

Từ khóa:

khổ qua rừng, chống đái tháo đường, in silico, docking phân tử, DPP4

Abstract

Wild bitter gourd (Momordica charantia var. abbreviata Ser.) shows diverse pharmacological effects, especially containing many phytocompounds with potential antidiabetic activity. Forty-one bioactive compounds were screened for antidiabetic activity through the inhibition of DPP4 (dipeptidyl peptidase 4) by molecular docking with AutoDock Vina software. Momordicoside T (-10.1 Kcal/mol), Momordicoside B (-9.9 Kcal/mol), Momordicoside F1 (-9.8 Kcal/mol), and Momordicoside I (-9.7 Kcal/mol) showed the strongest interaction with the DPP4 target compared to co-crystallized ligand and reference drug Vildagliptin (-6.9 Kcal/mol). These Momordicosides formed many strong hydrogen bonds at the DPP4 active site. In particular, Momordicoside T established the most hydrogen bonds with bond lengths ranging from 1.92-2.94 Å. The structure linked with sugar moieties increased the hydrogen bond formation and binding affinity of these phytocompounds with DPP4. Therefore, these compounds could be potential molecules to develop new antidiabetic drugs on DPP4.

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