Deep learning-based dipeptidyl peptidase IV inhibitor screening, experimental validation, and GaMD/LiGaMD analysis.

ABSTRACT:

Background

Dipeptidyl peptidase-4 (DPP4) is considered a crucial enzyme in type 2 diabetes (T2D) treatment, targeted by inhibitors due to its role in cleaving glucagon-like peptide-1 (GLP-1). In this study, a novel DPP4 inhibitor screening strategy was developed, which significantly improved screening accuracy.

Results

In this study, a DPP4 inhibitor screening method was developed, integrating receptor-based ConPLex, ligand-based KPGT, and molecular docking to enhance screening accuracy. Using this approach, four potential drugs were identified from the FDA database, achieving a 100% hit rate. Among these, Isavuconazonium demonstrated the highest inhibitory activity (IC₅₀ = 6.60 µM). Furthermore, a user-friendly server, DPP4META, was established to predict IC

SUBMITTER: He Y 

PROVIDER: S-EPMC12211148 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature