Computational-experimental integration identifies potent carbohydrate-hydrolyzing enzyme inhibitors from Nardostachys jatamansi: molecular docking, dynamics and pharmacokinetic predictions.

ABSTRACT:

Background

Current α-glucosidase and α-amylase inhibitors demonstrate limited therapeutic efficacy and significant gastrointestinal side effects, necessitating identification of novel antidiabetic agents. This study employed integrated computational and experimental approaches to evaluate carbohydrate hydrolyzing enzyme inhibitory potential of Nardostachys jatamansi and its phytochemicals.

Material and methods

Plant extracts were evaluated through enzymatic assays against α-glucosidase and α-amylase. Virtual screening of 144 phytochemicals employed molecular docking, followed by molecular dynamics simulations (100 ns) and density functional theory calculations at B3LYP/6-311++G(d,p) level. ADMET profiling assessed drug-likeness potential.

Results

N. jatamans

SUBMITTER: Iqbal MJ 

PROVIDER: S-EPMC12833380 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature