Computational Exploration of Phenolic Compounds from Endophytic Fungi as α-Glucosidase Inhibitors for Diabetes Management.

ABSTRACT: Diabetes has become a global epidemic, affecting even the younger people on an alarming scale. Inhibiting intestinal α-glucosidase is one of the key approaches to managing type 2 diabetes (T2D). In the present study, phenolic compounds (PCs) produced by endophytic fungi as potential α-glucosidase inhibitors (AGIs) are explored through ADMET profiling, molecular docking, and molecular dynamics (MD) Simulations. After 150 PCs were screened for their drug-likeness and toxicity properties, 45 molecules were selected. These were subjected to molecular docking studies against human N-terminal maltase-glucoamylase (NtMGAM). Based on binding energy and IC₅₀ values, the best five PCs from different chemical classes (depsidones, phenolic acids, butenolides, furanones, and polyketides) wer

SUBMITTER: Kannakazhi Kantari SA 

PROVIDER: S-EPMC11740116 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature