Year: 2025
Type: article
Abstract: Type 2 diabetes mellitus (T2DM) poses a significant global health burden, with dipeptidyl peptidase-IV (DPP-IV) inhibitors being critical therapeutic targets for its management. Malt, a natural medicinal food, shows promise for T2DM treatment, yet its active compounds need further exploration. This study integrates molecular docking (Libdock, Autodock Vina), deep learning models (ConPlex, KPGT), molecular dynamics (MD) simulations, and network pharmacology to identify and validate DPP-IV inhibitors from malt. The pentapeptide YPQPQ, derived from malt hordein, exhibited potent DPP-IV inhibition (IC50: 23.87 μM) in vitro. Network pharmacology identified MAPK1 and MAPK3 (ERK1 and ERK2) as key targets, with YPQPQ significantly reducing ERK phosphorylation. Molecular dynamics (MD) simulations revealed YPQPQ’s binding similarity to Diprotin A. These findings establish YPQPQ as a novel natural DPP-IV inhibitor, modulating the ERK signaling pathway, offering potential for T2DM therapy.
Source: npj Science of Food
Authors: Yi He, Yan Zhang, Pengying Zhang, Jiaying Li, Wannan Li, Weiwei Han
Institution: Jilin University
Language: English
Subfield: Endocrinology, Diabetes and Metabolism
Field: Medicine
Domain: Health Sciences
Open Access status: gold
Estimated APC paid: $2,790
OpenAlex ID: W4416143455