DIPEPTIDYL-PEPTIDASE-4 INHIBITORS FROM TINOSPORA CRISPA AS REVEALED BY METABOLOMICS STUDY, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION APPROACHES

Authors : Andri Prasetiyo, Shirly Kumala, Esti Mumpuni, Raymond R. Tjandrawinata, Nancy Dewi Yuliana

Pages : 615-630

Doi:10.33483/jfpau.1526137

View : 130 | Download : 196

Publication Date : 2025-09-19

Article Type : Research Paper

Abstract :Objective: This study aims to identify potential compounds as inhibitors of DPP-4 from Tinospora crispa. Material and Method: Tinospora crispa stem powder was extracted by ultrasonication. The DPP-4 inhibition test used the MAK 203 screening kit protocol. LC-MS/MS was used to determine the chemical profile. MetaboAnalyst5 and SIMCA were used to analyze the dataset. Molecular docking was performed using Molegro virtual docker, and molecular dynamics simulations were performed using YASARA dynamics employing the AMBER14 force field. Result and Discussion: The percentage inhibition of DPP-4 results showed that the most active was 96% ethanol extract. Orthogonal projection to latent structure (OPLS) analysis provides that 6\\\'-O-LactoylBorapetoside B correlates most with DPP-4 inhibitory activity based on VIP value and Y coefficient. In the docking molecular analysis, 6’-O-LactoylBorapetoside B was predicted to be active as DPP-4 inhibitors with a lower rerank score (−106.51 Kcal/Mol) than alogliptin as a reference (−96.02 Kcal/mol). In molecular dynamics simulation for 100 ns, 6’-O-LactoylBorapetoside B complex of binding with DPP-4 protein was stable with the movement of the RMSD value below 3Å. 6\\\'-O-Lactoyl Borapetoside B has a potential of being a DPP-4-inhibitor. But these results must be tested in vitro and in vivo in order to confirm its activity as a DPP-4 inhibitor.
Keywords : 6, bilgisayar destekli ilaç keşf, DPP-4, Tinospora crispa

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