ArticleLipids in health and disease2017
Probing the intermolecular interactions of PPARγ-LBD with polyunsaturated fatty acids and their anti-inflammatory metabolites to infer most potential binding moieties.
Article in Lipids in health and disease, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 50 citations in OpenAlex.
- Molecular Dynamics of PPAR Nuclear Receptors: From Ligand Binding to Transcriptional Regulation.Cells · 2026Review
- Gut microbiota dysbiosis and host metabolite-immune crosstalk drives the pathogenesis of neonatal lupus erythematosus: a multi-omics analysis.BMC medicine · 2026Article
- Saturated fatty acids induce lipotoxicity in lymphatic endothelial cells contributing to secondary lymphedema development.EMBO molecular medicine · 2025Article
- In Silico and In Vivo Evaluation of Novel 2-Aminobenzothiazole Derivative Compounds as Antidiabetic Agents.International journal of molecular sciences · 2025Article
- Case report: two novel PPARG pathogenic variants associated with type 3 familial partial lipodystrophy in Brazil.Diabetology & metabolic syndrome · 2024Article
- Antispasmodic Effect ofMolecules (Basel, Switzerland) · 2023Article
- A Multiplex Molecular Cell-Based Sensor to Detect Ligands of PPARs: An Optimized Tool for Drug Discovery in Cyanobacteria.Sensors (Basel, Switzerland) · 2023Article
- A Cancer Cell-Intrinsic GOT2-PPARδ Axis Suppresses Antitumor Immunity.Cancer discovery · 2022Article
- Dysregulated inflammation may predispose patients with serious mental illnesses to severe COVID‑19 (Review).Molecular medicine reports · 2021Review
- The role of PPARγ in chemotherapy-evoked pain.Neuroscience letters · 2021Review
- PPARγ/PGC1α signaling as a potential therapeutic target for mitochondrial biogenesis in neurodegenerative disorders.Pharmacology & therapeutics · 2021Review
- Interplay of Nutrition and Psychoneuroendocrineimmune Modulation: Relevance for COVID-19 in BRICS Nations.Frontiers in microbiology · 2021Review
- Electrophile Modulation of Inflammation: A Two-Hit Approach.Metabolites · 2020Review
- The roles of PPARγ and its agonists in autoimmune diseases: A comprehensive review.Journal of autoimmunity · 2020Review
- Article
- Identification and neuroprotective evaluation of a potential c-Jun N-terminal kinase 3 inhibitor through structure-based virtual screening and in-vitro assay.Journal of computer-aided molecular design · 2020Article
- Peroxisome Proliferator-Activated Receptors as a Therapeutic Target in Asthma.PPAR research · 2020Review
- Network Pharmacology Identifies the Mechanisms of Sang-Xing-Zhi-Ke-Fang against Pharyngitis.Evidence-based complementary and alternative medicine : eCAM · 2020Article
- Self-regulation of the inflammatory response by peroxisome proliferator-activated receptors.Inflammation research : official journal of the European Histamine Research Society ... [et al.] · 2019Review
- Peroxisomal regulation of redox homeostasis and adipocyte metabolism.Redox biology · 2019Review
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundPPARγ is an isoform of peroxisome proliferator-activated receptor (PPAR) belonging to a super family of nuclear receptors. PPARγ receptor is found to play a crucial role in the modulation of lipid and glucose homeostasis. Its commotion has been reported to play a significant role in a broad spectrum of diseases such as type 2 diabetes mellitus, inflammatory diseases, Alzheimer's disease, and in some cancers. Hence, PPARγ is an important therapeutic target. Polyunsaturated fatty acids (PUFAs) and their metabolites (henceforth referred to as bioactive lipids) are known to function as agonists of PPARγ. However, agonistic binding modes and affinity of these ligands to PPARγ are yet to be deciphered.
methodsIn this study, we performed a comparative molecular docking, binding free energy calculation and molecular dynamics simulation to infer and rank bioactive lipids based on the binding affinities with the ligand binding domain (LBD) of PPARγ.
resultsThe results inferred affinity in the order of resolvin E1 > neuroprotectin D1 > hydroxy-linoleic acid > docosahexaenoic acid > lipoxin A4 > gamma-linolenic acid, arachidonic acid > alpha-linolenic acid > eicosapentaenoic acid > linoleic acid. Of all the bioactive lipids studied, resolvin E1, neuroprotectin D1 and hydroxy-linoleic acid showed significant affinity comparable to proven PPARγ agonist namely, rosiglitazone, in terms of Glide XP docking score, H-bond formation with the key residues, binding free energy and stable complex formation with LBD favouring co-activator binding, as inferred through Molecular Dynamics trajectory analysis.
conclusionHence, these three bioactive lipids (resolvin E1, neuroprotectin D1 and hydroxy-linoleic acid) may be favourably considered as ideal drug candidates in therapeutic modulation of clinical conditions such as type 2 DM, Alzheimer's disease and other instances where PPARγ is a key player.
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