ArticleCurrent pharmaceutical design2024
Discovery of an EP300 Inhibitor using Structure-based Virtual Screening and Bioactivity Evaluation.
Article in Current pharmaceutical design, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Discovery of Two GSK3β Inhibitors fromCurrent computer-aided drug design · 2026Article
- Discovery of the PARP1 Inhibitors from Natural Compounds Using Structure-Based Virtual Screening and Bioactivity Evaluation.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2026Article
- Conserved Blood Transcriptome Patterns Highlight microRNA and Hub Gene Drivers of Neurodegeneration.Genes · 2025Article
- Discovery of MMP1 Inhibitors from Dandelion using Molecular Simulation and Bioactivity Test.Current topics in medicinal chemistry · 2025Article
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Authors and funding
7 authors.
Funding
Abstract
backgroundEP300 (E1A binding protein p300) played a significant role in serial diseases such as cancer, neurodegenerative disease. Therefore, it became a significant target.
methodsTargeting EP300 discovery of a novel drug to alleviate these diseases. In this paper, 17 candidate compounds were obtained using a structure-based virtual screening approach, 4449-0460, with an IC
resultsFurthermore, the interaction mechanism between 4449-0460 and EP300 was explored by combining molecular dynamics (MD) simulations and binding free energy calculation methods.
conclusionThe binding free energy of EP300 with 4449-0460 was -10.93 kcal/mol, and mainly came from the nonpolar energy term (ΔG
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