ArticleJournal of molecular modeling2020
Exploring the binding modes of cordycepin to human adenosine deaminase 1 (ADA1) compared to adenosine and 2'-deoxyadenosine.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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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.
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Who cites it
6 citing papers in PubMed, 13 citations in OpenAlex.
- Targeting protein homeostasis with small molecules as a strategy for the development of pan-coronavirus antiviral therapies.Communications biology · 2024Article
- Duration of adenosine-induced myocardial hyperaemia: insights from quantitative 13N-ammonia positron emission tomography myocardial perfusion imaging.European heart journal. Cardiovascular Imaging · 2024Article
- Cordycepin Triphosphate as a Potential Modulator of Cellular Plasticity in Cancer via cAMP-Dependent Pathways: An In Silico Approach.International journal of molecular sciences · 2024Article
- The Novel Nucleoside Analogue ProTide NUC-7738 Overcomes Cancer Resistance MechanismsClinical cancer research : an official journal of the American Association for Cancer Research · 2021Article
- Deciphering the selective binding mechanisms of anaplastic lymphoma kinase-derived neuroblastoma tumor neoepitopes to human leukocyte antigen.Journal of molecular modeling · 2021Article
- Cordycepin inhibits the proliferation of malignant peripheral nerve sheath tumor cells through the p53/Sp1/tubulin pathway.American journal of cancer research · 2021Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Cordycepin (3'-deoxyadenosine, abbreviated as COR) from Cordyceps shows a wide range of pharmacological activities, including antioxidant and anticancer effects, therefore representing a potential alternative medicine. However, COR has a short half-life in the human body, where it is metabolized by adenosine deaminase 1 (ADA1). ADA1 helps regulate adenosine levels by deaminating excess adenosine (ADE) and its derivatives, such as 2'-deoxyadenosine (DEO). Understanding binding mechanisms of ADA1 with COR in comparison with its other substrates will play a vital role in improving the bioactivity and lifetime of COR for commercial medicinal use. Recently, the first structure of human ADA1 in complex with DEO was solved. We therefore employed molecular dynamics (MD) simulations to predict structures and dynamics of ADA1 complexing with ADE, DEO, and COR in comparison to a ligand-free (LF) structure. Our data reveal that a large and highly water-exposed binding pocket of ADA1 is responsible for ligand translocation and reorientation. Two possible binding locations (site1 and site2) are identified. The binding affinities of the ligands are ADE > COR > DEO. Furthermore, the movements of two loop regions at the binding pocket entrance, residues 183-193 and 215-230, contribute to gating activity.
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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.