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

BackgroundCurrent 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 carbohydrat...

Ausführliche Beschreibung

Bibliografische Detailangaben

Hauptverfasser:	Muhammad Javid Iqbal, Iqra Malik, Gonzalo Bernal, Alexis M. Salas-Burgos, Luis A. Salazar
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Frontiers Media S.A. 2026-01-01
Schriftenreihe:	Frontiers in Pharmacology
Schlagworte:	molecular docking density functional theory enzyme inhibition natural products molecular dynamics simulation ADMET profiling
Online-Zugang:	https://www.frontiersin.org/articles/10.3389/fphar.2025.1713452/full
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