ArticleMolecules (Basel, Switzerland)2014
In silico docking, molecular dynamics and binding energy insights into the bolinaquinone-clathrin terminal domain binding site.
Article in Molecules (Basel, Switzerland), 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed, 61 citations in OpenAlex.
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- Targeting clathrin-mediated endocytosis: recent advances in inhibitor development, mechanistic insights, and therapeutic prospects.RSC medicinal chemistry · 2025Review
- Structure based drug design and machine learning approaches for identifying natural inhibitors against the human αβIII tubulin isotype.Scientific reports · 2025Article
- Inhibition of the Clathrin Terminal Domain-Amphiphysin Protein-Protein Interaction. Probing the Pitstop 2 Aromatic Moiety.ChemMedChem · 2025Article
- Anti-Angiogenic Potential of MarineMolecules (Basel, Switzerland) · 2025Article
- Pharmacological mechanisms ofIn silico pharmacology · 2025Article
- In silico and ADMET molecular analysis targeted to discover novel anti-inflammatory drug candidates as COX-2 inhibitors from specific metabolites ofBiochemistry and biophysics reports · 2024Article
- Novel piperazine-1,2,3-triazole leads for the potential treatment of pancreatic cancer.RSC medicinal chemistry · 2023Article
- Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors.Molecular diversity · 2023Article
- The Chemical Inhibitors of Endocytosis: From Mechanisms to Potential Clinical Applications.Cells · 2023Review
- The sulfonadyns: a class of aryl sulfonamides inhibiting dynamin I GTPase and clathrin mediated endocytosis are anti-seizure in animal models.RSC medicinal chemistry · 2023Article
- Ebastine impairs metastatic spread in triple-negative breast cancer by targeting focal adhesion kinase.Cellular and molecular life sciences : CMLS · 2023Article
- Mycolactone: A Broad Spectrum Multitarget Antiviral Active in the Picomolar Range for COVID-19 Prevention and Cure.International journal of molecular sciences · 2023Article
- Insight into the role of clathrin-mediated endocytosis inhibitors in SARS-CoV-2 infection.Reviews in medical virology · 2023Review
- Pharmacological evaluation of newly synthesized organotin IV complex for antiulcer potential.BMC pharmacology & toxicology · 2022Article
- Evaluation of CycJournal of microbiology (Seoul, Korea) · 2022Article
- Integrative multiomics and in silico analysis revealed the role of ARHGEF1 and its screened antagonist in mild and severe COVID-19 patients.Journal of cellular biochemistry · 2022Article
- Evaluation ofFrontiers in pharmacology · 2022Article
- In Silico Screening of Available Drugs Targeting Non-Small Cell Lung Cancer Targets: A Drug Repurposing Approach.Pharmaceutics · 2021Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Clathrin-mediated endocytosis (CME) is a process that regulates selective internalization of important cellular cargo using clathrin-coated vesicles. Perturbation of this process has been linked to many diseases including cancer and neurodegenerative conditions. Chemical proteomics identified the marine metabolite, 2-hydroxy-5-methoxy-3-(((1S,4aS,8aS)-1,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl)methyl)cyclohexa- 2,5-diene-1,4-dione (bolinaquinone) as a clathrin inhibitor. While being an attractive medicinal chemistry target, the lack of data about bolinaquinone's mode of binding to the clathrin enzyme represents a major limitation for its structural optimization. We have used a molecular modeling approach to rationalize the observed activity of bolinaquinone and to predict its mode of binding with the clathrin terminal domain (CTD). The applied protocol started by global rigid-protein docking followed by flexible docking, molecular dynamics and linear interaction energy calculations. The results revealed the potential of bolinaquinone to interact with various pockets within the CTD, including the clathrin-box binding site. The results also highlight the importance of electrostatic contacts over van der Waals interactions for proper binding between bolinaquinone and its possible binding sites. This study provides a novel model that has the potential to allow rapid elaboration of bolinaquinone analogues as a new class of clathrin inhibitors.
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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.