Identification of promising dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B inhibitors from selected terpenoids through molecular modeling.

ABSTRACT:

Motivation

Investigating novel drug-target interactions is crucial for expanding the chemical space of emerging therapeutic targets in human diseases. Herein, we explored the interactions of dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B with selected terpenoids from African antidiabetic plants.

Results

Using molecular docking, molecular dynamics simulations, molecular mechanics with generalized Born and surface area solvation-free energy, and density functional theory analyses, the study revealed dipeptidyl peptidase-4 as a promising target. Cucurbitacin B, 6-oxoisoiguesterin, and 20-epi-isoiguesterinol were identified as potential dipeptidyl peptidase-4 inhibitors with strong binding affinities. These triterpenoids interacted with key catalytic and hydrophobic

SUBMITTER: Ogunyemi OM 

PROVIDER: S-EPMC11751579 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature