Investigation of Compounds Found in Ginger (Curcuma longa L.) as Inhibitors for PTP1B for the Treatment of Type 2 Diabetes Using Molecular Docking and Molecular Dynamics Approaches

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(6)

Published: Feb. 1, 2025

Abstract Although it is known that insulin resistance caused by defects in signaling, the underlying mechanisms are not detail. Protein–tyrosine phosphatase 1B, a negative regulator of leptin and signaling pathways, to be an effective target treatment type 2 diabetes. This study involves screening 30 natural compounds found ginger as alternative drug against protein‐tyrosine 1B means molecular docking, dynamics MM‐PB(GB)/SA methods. 12 had comparable docking scores (−5.7 kcal/mol −9.2 kcal/mol) compared available protein–tyrosine inhibitors with −8.9, −9.4, −10.0 kcal/mol. In addition promising results, binding free energy calculations approved could have inhibition effects on enzyme, where 22M2 ligands showed best value −43.42 according MM–PBSA method. As result, some from sources may serve models for design which important

Language: Английский

The Role of PTP1B in Cardiometabolic Disorders and Endothelial Dysfunction

Journal of drug targeting, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 39

Published: Feb. 25, 2025

Cardiovascular diseases (CVD) are a global health concern that accounts for large share of annual mortality. Endothelial dysfunction is the main underlying factor eventually leads to cardiovascular events. Recent studies have underscored critical function Protein Tyrosine Phosphatase 1B (PTP1B) in onset endothelial dysfunction, chiefly through its involvement metabolic such as diabetes, obesity, and leptin resistance. PTP1B attenuates insulin signaling by dephosphorylating their respective receptors at key tyrosine residues, resulting resistance-both which significant mechanisms underpinning development dysfunction. also contributes disruption endoplasmic reticulum, causing reticulum stress, another molecular driver Efforts inhibit activity hold promise advancing prevention management CVD disorders, these conditions common risk factors cellular mechanisms. Numerous small molecules been reported inhibitors; however, progression advanced clinical trials has hindered major challenges low selectivity undesirable side effects. This review provides an in-depth analysis PTP1B's interaction with examines strategies related inhibiting this enzyme.

Language: Английский