ArticleJournal of molecular modeling2020
Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 25 citations in OpenAlex.
- An In Silico Study of Resveratrol Derivatives as Dual Inhibitors of Cyclooxygenase-2 (COX-2) and 5-Lipoxygenase (5-LOX) in Cancer Therapy.Biotechnology and applied biochemistry · 2026Article
- Insights into Molecular Mechanisms of Polyphenolic Compounds fromPharmaceuticals (Basel, Switzerland) · 2026Article
- Quercetin Inhibits Ectopic Lesion Formation in Mice by Modulating the MAT2A/PRMT5 Pathway through PPARγ Activation.Combinatorial chemistry & high throughput screening · 2026Article
- PPARγ: a key orchestrator of epidermal barrier, immune responses, and lipid metabolism in atopic dermatitis pathogenesis and therapy.Frontiers in allergy · 2026Review
- Impacts of Plu kaow (Antioxidants (Basel, Switzerland) · 2024Article
- Phytochemical profiling andFrontiers in chemistry · 2024Article
- Exploring binding mode assessment of novel kaempferol, resveratrol, and quercetin derivatives with PPAR-α as potent drug candidates against cancer.Molecular diversity · 2023Article
- Molecular Interaction Studies and Phytochemical Characterization ofMolecules (Basel, Switzerland) · 2022Article
- Chaihu Shugan powder alleviates liver inflammation and hepatic steatosis in NAFLD mice: A network pharmacology study andFrontiers in pharmacology · 2022Article
- Revealing the Acetylcholinesterase Inhibitory Potential ofBioinformatics and biology insights · 2022Article
- Interaction study of monoisoamyl dimercaptosuccinic acid with bovine serum albumin using biophysical and molecular docking approaches.Scientific reports · 2021Article
- Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus.Journal, genetic engineering & biotechnology · 2021Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Peroxisome proliferator-activated receptors-γ (PPAR-γ), a ligand-activated transcription factor, activated by several ligands like fatty acids (linoleic acid being the most common) or their metabolites, can function as potential therapeutic target for various cancers. Although various synthetic ligands, thiazolidinediones (TZDs), serves as full agonist for PPAR-γ, application of these molecules has been discontinued due to adverse toxicity profile. Hence, with a dire need to identify novel PPAR-γ-agonists, the present in silico study aimed to determine the effectiveness of potent flavonoids, kaempferol (CID: 5280863), quercetin (CID: 5280343), and stilbenoid resveratrol (CID: 445154) and their 806 derivatives towards PPAR-γ that could combat the deleterious effect of TZDs. The molecular docking experiment performed by FlexX elucidated the efficacy of derivatives; Kem204, Qur8, and Res183 of kaempferol, quercetin, and resveratrol respectively to be more effective against PPAR-γ as compared with other derivatives. The physicochemical and pharmacokinetic parameters of Kem204, Qur8, and Res183 follow the drug-likeness and thus comprise a pharmacologically active model to be considered for advancing further potential hits. Further molecular dynamics (MD) simulation study revealed the Qur8 compound to have favorable dynamic interactions within the PPAR-γ which certainly paves away in developing futuristic potential anticancer drugs. Graphical abstract.
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