Food-derived DPP4 inhibitors: Drug discovery based on high-throughput virtual screening and deep learning.
Journal:
Food chemistry
Published Date:
Feb 21, 2025
Abstract
Dipeptidyl peptidase-4 (DPP-4) is a critical target for the treatment of type 2 diabetes. This study outlines the development of six compounds derived from food sources and modified to create promising candidates for the treatment of diabetes. These compounds were identified through a combination of virtual screening, deep learning algorithms, ADMET characterization assessment, and molecular dynamics simulations. Furthermore, a taste prediction model was used to assess the flavor of these DPP-4 inhibiting compounds. After thorough evaluation, we concluded that the six food-derived DPP-4 inhibitors identified have significant potential for therapeutic success. This study has greatly contributed to the discovery of novel dietary supplements for the management of type 2 diabetes.
