ArticleJournal of the American Chemical Society2015
Mechanistic insights into a classic wonder drug--aspirin.
Article in Journal of the American Chemical Society, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 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.
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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
36 citing papers in PubMed, 91 citations in OpenAlex.
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- Catalytic and structural comparisons of linoleate dioxygenases and their cytochrome P450 companions with enzymes of the cyclooxygenase cascade.The Journal of biological chemistry · 2026Review
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- Barbituric Acid Derivatives as Covalent Inhibitors ofJournal of medicinal chemistry · 2025Article
- Designing the Proteome with Chemical Tools: Degrons and Beyond.Chembiochem : a European journal of chemical biology · 2025Review
- Enhancing Selectivity and Potency of SJournal of medicinal chemistry · 2025Article
- Identification of potential COVID-19 Mpro inhibitors through covalent drug docking, molecular dynamics simulation, and MMGBSA calculation.Scientific reports · 2025Article
- Evaluating the Role of Aspirin in Liver Disease: Efficacy, Safety, Potential Benefits and Risks.Life (Basel, Switzerland) · 2024Review
- Oleanolic acid combined with aspirin plays antitumor roles in colorectal cancer via the Akt/NFκB/IκBα/COX2 pathway.Cell death discovery · 2024Article
- Structure-Based Virtual Screening for Methyltransferase Inhibitors of SARS-CoV-2 nsp14 and nsp16.Molecules (Basel, Switzerland) · 2024Article
- The aminosalicylate - folate connection.Drug metabolism reviews · 2024Review
- Raman spectra simulation of antiplatelet drug-platelet interaction using DFT.Scientific reports · 2024Article
- Vibro-Acoustic Platelet Activation: An Additive Mechanism of Prothrombosis with Applicability to Snoring and Obstructive Sleep Apnea.Bioengineering (Basel, Switzerland) · 2023Article
- Recent Advances in Covalent Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Scalable Inhibitors of the Nsp3-Nsp4 Coupling in SARS-CoV-2.ACS omega · 2023Article
- Synthesis, Characterization, and Application of 2-((3-(Chloromethyl)-benzoyl)oxy)benzoic Acid: A Review.ACS omega · 2023Review
- The underlying regulatory mechanisms of colorectal carcinoma by combining Vitexin and Aspirin: based on systems biology, molecular docking, molecular dynamics simulation, andFrontiers in endocrinology · 2023Article
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
Abstract
Aspirin, one of the oldest and most common anti-inflammatory agents, has recently been shown to reduce cancer risks. The principal pharmacological effects of aspirin are known to arise from its covalent modification of cyclooxygenase-2 (COX-2) through acetylation of Ser530, but the detailed mechanism of its biochemical action and specificity remains to be elucidated. In this work, we have filled this gap by employing a state-of-the-art computational approach, Born-Oppenheimer molecular dynamics simulations with ab initio quantum mechanical/molecular mechanical potential and umbrella sampling. Our studies have characterized a substrate-assisted inhibition mechanism for aspirin acetylating COX: it proceeds in two successive stages with a metastable tetrahedral intermediate, in which the carboxyl group of aspirin serves as the general base. The computational results confirmed that aspirin would be 10-100 times more potent against COX-1 than against COX-2, and revealed that this inhibition specificity between the two COX isoforms can be attributed mainly to the difference in kinetics rate of the covalent inhibition reaction, not the aspirin-binding step. The structural origin of this differential inhibition of the COX enzymes by aspirin has also been elucidated.
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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.