ArticleIn silico pharmacology2024
Marine natural compounds as potential CBP bromodomain inhibitors for treating cancer: an in-silico approach using molecular docking, ADMET, molecular dynamics simulations and MM-PBSA binding free energy calculations.
Article in In silico pharmacology, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
17 citing papers in PubMed.
- Integrated Phytochemical Characterisation, Pharmacological Evaluation and Computational Investigation ofAnalytical science advances · 2026Article
- In vivo and In Silico Assessment of Acampe papillosa (Lindl.) Lindl. Seed Extract: A Multi-Pharmacological Approach.Cell biochemistry and biophysics · 2026Article
- Investigating the Phytochemical Constituents, Anti-Inflammatory, and Neuropharmacological Activities of Podocarpus neriifolius Leaves Through FT-IR, GC-MS, Experimental Studies, Molecular Docking, and Molecular Dynamics Simulations.Pharmacology research & perspectives · 2026Article
- Pharmacological evaluation of Adenostemma lavenia acetone extract in Swiss Albino mice: Analgesic, anti-inflammatory, and thrombolytic insights from in vivo, in vitro, density functional theory, and molecular docking studies.Animal models and experimental medicine · 2026Article
- Wound-Healing Efficacy ofFood science & nutrition · 2026Article
- Repurposing of natural products for spinocerebellar ataxia type 3 using integrated network pharmacology and in silico approaches.Scientific reports · 2026Article
- Neuropharmacological and Antipyretic Potentials of Streblus asper Leaves: Integrated In Vivo and In Silico Approaches.TheScientificWorldJournal · 2026Article
- Phytochemical Profiling and Neuropharmacological Evaluation of Baccaurea motleyana Bark Extract: In Vivo and In Silico Approaches.TheScientificWorldJournal · 2026Article
- Neuropharmacological, Analgesic, and Anti-Inflammatory Activities ofBiochemistry research international · 2026Article
- Comprehensive Evaluation of Methanolic Fruits Extract of Jatropha gossypifolia L.: Neuropharmacological, Cytotoxic, Anthelmintic, GC-MS Profiling, and Molecular Docking Studies.Pharmacology research & perspectives · 2025Article
- Deciphering the Antioxidant and Neuropharmacological Effects of Methanolic Extract ofFood science & nutrition · 2025Article
- Exploring the Neuropharmacological and Antipyretic Effects ofFood science & nutrition · 2025Article
- Discovery of a Phenylalanine-Derived Natural Compound as a Potential Dual Inhibitor of MDM2 and MDMX.ChemMedChem · 2025Article
- In silico identification of PPARγ agonists from diffractaic acid analogs in prostate cancer: a comprehensive computational approach.3 Biotech · 2025Article
- Discovery of Bioactive Properties in the SeagrassTheScientificWorldJournal · 2025Article
- Computational identification of potential natural terpenoid inhibitors of MDM2 for breast cancer therapy: molecular docking, molecular dynamics simulation, and ADMET analysis.Frontiers in chemistry · 2025Article
- Neuropharmacological, Antidiarrheal, and Antimicrobial Effects ofScientifica · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The cAMP-responsive element binding protein (CREB) binding protein (CBP), a bromodomain-containing protein, engages with multiple transcription factors and enhances the activation of many genes. CBP bromodomain acts as an epigenetic reader and plays an important role in the CBP-chromatin interaction which makes it an important drug target for treating many diseases. Though inhibiting CBP bromodomain was reported to have great potential in cancer therapeutics, approved CBP bromodomain inhibitor is yet to come. We utilized various in silico approaches like molecular docking, ADMET, molecular dynamics (MD) simulations, MM-PBSA calculations, and in silico PASS predictions to identify potential CBP bromodomain inhibitors from marine natural compounds as they have been identified as having distinctive chemical structures and greater anticancer activities. To develop a marine natural compound library for this investigation, Lipinski's rule of five was used. Sequential investigations utilizing molecular docking, ADMET studies, 100 ns MD simulations, and MM-PBSA calculations revealed that three marine compounds-ascididemin, neoamphimedine, and stelletin A-demonstrated superior binding affinity compared to the standard inhibitor, 69 A. These compounds also exhibited suitable drug-like properties, a favorable safety profile, and formed stable protein-ligand complexes. The in-silico PASS tool predicted that these compounds have significant potential for anticancer activity. Among them, ascididemin demonstrated the highest binding affinity in both molecular docking and MM-PBSA calculations, as well as a better stability profile in MD simulations. Hence, ascididemin can be a potential inhibitor of CBP bromodomain. However, in vitro and in vivo validation is required for further confirmation of these findings. Graphical abstract: Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-024-00258-5.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
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.