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In silico and in vitro investigations reveal pan-PPAR agonist activity and anti-NAFLD efficacy of polydatin by modulating hepatic lipid-energy metabolism
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In silico and in vitro investigations reveal pan-PPAR agonist activity and anti-NAFLD efficacy of polydatin by modulating hepatic lipid-energy metabolism
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Journal Article
In silico and in vitro investigations reveal pan-PPAR agonist activity and anti-NAFLD efficacy of polydatin by modulating hepatic lipid-energy metabolism
2025
Overview
Polydatin (PD), a stilbenoid resveratrol-derivative in
Vitaceae
,
Liliaceae
,
and Leguminosae
, exhibits pharmacological protection in metabolic disorders. This study investigated Polydatin, as a potential pan-PPAR agonist for treating non-alcoholic fatty liver disease (NAFLD). High-throughput-virtual-screening (HTVS) was performed to identify potential pan-PPAR agonists, followed by in vitro testing of Polydatin in HepG2 steatosis model. Effects on lipid metabolism and oxidative stress, PPAR signaling gene expression analysis, and GC-MS profiling were compared with the hepatoprotectant Silymarin. Pan-PPAR targeted HTVS of PhytoHub natural products database, followed by molecular docking/dynamics simulations, revealed lead-candidate, Polydatin, which was tested in steatotic cells for gene and protein deregulations by qRT-PCR and western blot, followed by GC-MS analysis of biochemical metabolites. HTVS revealed 53 potential pan-PPAR agonists. Molecular docking and dynamics simulations suggested that PD, a stable ligand for PPARs (α,β/δ,γ), exhibited strong binding. Polydatin treatment decreased ALT, triglycerides, and oxidative stress, wherein ROS and malondialdehyde levels decreased by 60.94% and 28%, respectively. PD upregulated PPARs, AMPK, GLUT2, and CPT1α, while downregulating lipogenic enzymes (ACC1, FASN, SCD1). GC-MS analysis revealed Polydatin mediated impact on saturated FFAs-palmitic acid, stearic acid, and unsaturated fatty acid product of SCD1, oleic acid. HTVS identified PD as a promising pan-PPAR agonist, which favorably ameliorated changes in lipid, glucose, and overall energy metabolism in steatotic NAFLD, by modulating PPAR(α,β/δ,γ) expressions and associated downstream lipogenic and lipid-utilization mechanisms, supporting anti-steatotic efficacy of Polydatin.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
Subject
/ 631/337
/ Acids
/ Agonists
/ Cocoa
/ Diabetes
/ Disease
/ Energy
/ Energy Metabolism - drug effects
/ Glucose
/ Humanities and Social Sciences
/ Humans
/ Ligands
/ Lipid Metabolism - drug effects
/ Lipids
/ Molecular Docking Simulation
/ Molecular Dynamics Simulation
/ NAFLD
/ Non-alcoholic Fatty Liver Disease - drug therapy
/ Non-alcoholic Fatty Liver Disease - metabolism
/ Non-alcoholic Fatty Liver Disease - pathology
/ Oxidative Stress - drug effects
/ Peroxisome proliferator-activated receptors
/ Peroxisome proliferator-activated receptors (PPARs)
/ Peroxisome Proliferator-Activated Receptors - agonists
/ Peroxisome Proliferator-Activated Receptors - chemistry
/ Peroxisome Proliferator-Activated Receptors - metabolism
/ Science
/ Toxicity
