ArticlePloS one2016
Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations.
Article in PloS one, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 32 papers, 1 of them a synthesis that pooled it.
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Who cites it
32 citing papers in PubMed, 1 synthesis or guideline pooled it, 87 citations in OpenAlex.
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- Integrated metabolomic, cytotoxic, and computational investigation of Caralluma tuberculata extract in breast cancer cells.Scientific reports · 2026Article
- Graph-based and molecular modeling approaches to identify TpiA as a noval therapeutic target in Neisseria meningitidis.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Theranostic Potential of Copper-64 ATSM Targeting MTHFD2: An In Silico Perspective on Hypoxia-Selective Imaging and Therapy.Cell biochemistry and biophysics · 2025Article
- Exploring the Anticancer Potential of Furanpydone A: A Computational Study on its Inhibition of MTHFD2 Across Diverse Cancer Cell Lines.Cell biochemistry and biophysics · 2025Article
- Experimental and theoretical studies on antituberculosis activity of different benzimidazole derivatives.Heliyon · 2025Article
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- An Affordable Topography-Based Protocol for Assigning a Residue's Character on a Hydropathy (PARCH) Scale.Journal of chemical theory and computation · 2024Article
- Dietary Polyphenols against Oxidative Stress in Head and Neck Cancer: What's New, What's Next.Journal of Cancer · 2024Review
- Mce1R of Mycobacterium tuberculosis prefers long-chain fatty acids as specific ligands: a computational study.Molecular diversity · 2023Article
- Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations.Scientific reports · 2023Article
- Targeting MDM2-p53 Axis through Drug Repurposing for Cancer Therapy: A Multidisciplinary Approach.ACS omega · 2023Article
- Effects of Nitro-Oxidative Stress on Biomolecules: Part 1-Non-Reactive Molecular Dynamics Simulations.Biomolecules · 2023Review
- Diosgenin and Monohydroxy Spirostanol fromPharmaceuticals (Basel, Switzerland) · 2023Article
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- In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (MJournal of biomolecular structure & dynamics · 2021Article
- Impact of Reactive Oxygen and Nitrogen Species Produced by Plasma on Mdm2-p53 Complex.International journal of molecular sciences · 2021Article
Corrections and comments
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Authors and funding
7 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
p53, a tumor suppressor protein, has been proven to regulate the cell cycle, apoptosis, and DNA repair to prevent malignant transformation. MDM2 regulates activity of p53 and inhibits its binding to DNA. In the present study, we elucidated the MDM2 inhibition potential of polyphenols (Apigenin, Fisetin, Galangin and Luteolin) by MD simulation and MM/PBSA free energy calculations. All polyphenols bind to hydrophobic groove of MDM2 and the binding was found to be stable throughout MD simulation. Luteolin showed the highest negative binding free energy value of -173.80 kJ/mol followed by Fisetin with value of -172.25 kJ/mol. It was found by free energy calculations, that hydrophobic interactions (vdW energy) have major contribution in binding free energy.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.