ArticleACS omega2023
Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 74 citations in OpenAlex.
- In Vitro and In Silico Assessment of Anticancer Activity of Venom-Derived and Biomimetic Neurotransmitter Inhibitor Pentapeptides.Cell biochemistry and biophysics · 2026Article
- Quantitative Structure-Activity Relationship Approaches for Exploring the Anticancer Potential of Flavonoids.Chemistry & biodiversity · 2026Review
- Targeting Nudix Hydrolase 5 with Bioactive Flavonoids: Molecular Dynamics and Docking Studies for Breast Cancer Therapy.Cell biochemistry and biophysics · 2025Article
- Immunological assessment of NSFu1: A novel fusion molecule constructed from structural proteins of SARS-CoV-2 for improving COVID-19 antibody detection.Archives of microbiology · 2025Article
- Evaluation of the Inhibitory Potential of Apigenin and Related Flavonoids on Various Proteins Associated with Human Diseases Using AutoDock.International journal of molecular sciences · 2025Article
- Article
- Novel Small Molecule Inhibitors of Cyclin-dependent Kinases as Anticancer Agents.Current medicinal chemistry · 2025Review
- Galangin promotes apoptosis by upregulating the pro-apoptotic gene BAX in triple-negative breast cancer.Journal of the Egyptian National Cancer Institute · 2024Article
- Evaluating the Anticancer Properties of Novel Piscidinol A Derivatives: Insights from DFT, Molecular Docking, and Molecular Dynamics Studies.ACS omega · 2024Article
- Computational exploration of palmitoyl-protein thioesterase 1 inhibition byJournal of Taibah University Medical Sciences · 2024Article
- Indian Medicinal Plant-Derived Phytochemicals as Potential Antidotes for Snakebite: A Pharmacoinformatic Study of Atrolysin Inhibitors.International journal of molecular sciences · 2024Article
- Exploring the potential ofJournal of Taibah University Medical Sciences · 2024Article
- Pilot-Scale Screening of Clinically Approved Drugs to Identify Uridine Insertion/Deletion RNA Editing Inhibitors inACS infectious diseases · 2024Article
- Plant antibacterials: The challenges and opportunities.Heliyon · 2024Review
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- In silico discovery of potential PPI inhibitors for anti-lung cancer activity by targeting the CCND1-CDK4 complex via the P21 inhibition mechanism.Frontiers in chemistry · 2024Article
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- Computer-Assisted Discovery ofBioinformatics and biology insights · 2024Article
- Exploring the anticancer and antibacterial potential of naphthoquinone derivatives: a comprehensive computational investigation.Frontiers in chemistry · 2024Article
- Computer-Aided Discovery ofBiomedical engineering and computational biology · 2024Article
Corrections and comments
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Authors and funding
11 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Over the centuries, cancer has been considered one of the significant health threats. It holds the position in the list of deadliest diseases over the globe. In women, breast cancer is the most common among many cancers and is the second most common cancer all over the world, while lung cancer is the first. Cyclin-dependent kinase 8 (CDK8) has been identified as a critical oncogenic driver that is found in breast cancer and associated with tumor progression. Flavonoids were virtually screened against CDK8 using molecular docking, drug-likeness, ADMET prediction, and a molecular dynamics (MD) simulation approach to determine the potential flavonoid structure against CDK8. The results indicated that ZINC000005854718 showed the highest negative binding affinity of -10.7 kcal/mol with the targeted protein and passed all the drug-likeness parameters. Performed molecular dynamics simulation showed that docked complex systems have good conformational stability over 100 ns in different temperatures (298, 300, 305, 310, and 320 K). The comparison between calculated binding free energy
Identifiers
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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.