ArticleScientific reports2019
Molecular interaction studies of Deguelin and its derivatives with Cyclin D1 and Cyclin E in cancer cell signaling pathway: The computational approach.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 54 citations in OpenAlex.
- Deguelin inhibits growth and prolactin synthesis in prolactinomas by targeting the PI3K/AKT/CREB3L1 pathway and ornithine decarboxylase.Acta pharmacologica Sinica · 2026Article
- Design, Synthesis, Cytotoxicity Assessment, and Molecular Docking of Novel Triazolopyrimidines as Potent Cyclin-Dependent Kinase 4 Inhibitors.ChemistryOpen · 2026Article
- Exploring the anticancer potential of fluoro flavone analogues: insights from molecular docking and dynamics studies with Aurora Kinase B.In silico pharmacology · 2024Article
- Molecular insights into kaempferol derivatives as potential inhibitors for CDK2 in colon cancer: pharmacophore modeling, docking, and dynamic analysis.Frontiers in chemistry · 2024Article
- Deguelin Restores Paclitaxel Sensitivity in Paclitaxel-Resistant Ovarian Cancer Cells via Inhibition of the EGFR Signaling Pathway.Cancer management and research · 2024Article
- PPM1H is down-regulated by ATF6 and dephosphorylates p-RPS6KB1 to inhibit progression of hepatocellular carcinoma.Molecular therapy. Nucleic acids · 2023Article
- Free Fatty Acids from Cow Urine DMSO Fraction Induce Cell Death in Breast Cancer Cells without Affecting Normal GMSCs.Biomedicines · 2023Article
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- Novel B, C-ring truncated deguelin derivatives reveals as potential inhibitors of cyclin D1 and cyclin E using molecular docking and molecular dynamic simulation.Molecular diversity · 2022Article
- Molecular Interaction Studies and Phytochemical Characterization ofMolecules (Basel, Switzerland) · 2022Article
- Biflavonoids fromJournal of biomolecular structure & dynamics · 2022Article
- Article
- Deguelin Attenuates Non-Small-Cell Lung Cancer Cell Metastasis by Upregulating PTEN/KLF4/EMT Signaling Pathway.Disease markers · 2022Article
- In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer.Journal of molecular modeling · 2021Article
- Molecular docking of SARS-COV-2 Spike epitope sequences identifies heterodimeric peptide-protein complex formation with human Zo-1, TLR8 and brain specific glial proteins.Medical hypotheses · 2021Article
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- Multiscale Virtual Screening Optimization for Shotgun Drug Repurposing Using the CANDO Platform.Molecules (Basel, Switzerland) · 2021Article
- 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
- Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Deguelin is a major active ingredient and principal component in several plants and it is a potential molecule to target proteins of cancer cell signaling pathway. As a complex natural extract, deguelin interacts with various molecular targets to exert its anti-tumor properties at nanomolar level. It induces cell apoptosis by blocking anti-apoptotic pathways, while inhibiting tumor cell multiplication and malignant transformation through p27-cyclin-E-pRb-E2F1- cell cycle control and HIF-1alphaVEGF antiangiogenic pathways. In silico studies of deguelin and its derivatives is performed to explore interactions with Cyclin D1 and Cyclin E to understand the molecular insights of derivatives with the receptors. Deguelin and its derivatives are minimized by Avogadro to achieve stable conformation. All docking simulation are performed with AutoDockVina and virtual screening of docked ligands are carried out based on binding energy and number of hydrogen bonds. Molecular dynamics (MD) and Simulation of Cyclin D1 and Cyclin E1 is performed for 100 ns and stable conformation is obtained at 78 ns and 19 ns respectively. Ligands thus obtained from docking studies may be probable target to inhibit cancer cell signaling pathways.
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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.