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theophylline (Theocron / Theophylline SRT / Duraphyl)

✓ Approved

Forest Laboratories Inc. · ADORA1 · 小分子

什么是 theophylline？

theophylline 是一种小分子，由Forest Laboratories Inc.研发。该药已获批，用于治疗相关适应症，给药途径：Oral (PO)。

药物档案

商品名Theocron, Theophylline SRT, Duraphyl
公司Forest Laboratories Inc.
药物类别小分子
分子靶点ADORA1, ADORA2A
给药途径Oral (PO)
状态Approved
来源： ClinicalTrials.gov, Forest Laboratories Inc.

作用机制

分子靶点

theophylline 作用于 2 个分子靶点：

ADORA1adenosine A1 receptor (RDC7)
ADORA2Aadenosine A2a receptor (A2aR, RDC8)
需要更深入的分析？Noah AI 可解释复杂机制并与同类药物比较。

治疗适应症

theophylline 针对 1 个适应症，涉及 1 个治疗领域。

治疗领域疾病/病症分期
Respiratory, thoracic and mediastinal disordersAsthma✓ Approved

相关研究文献

PubMedRSC advances2026-08-02

Selective cytotoxicity of [Cu(theophylline)(H2O)2Cl2] complex toward cancer cells: insights from structural, spectroscopic, and molecular docking analyses.

Domingos Francisco N B FNB, de Oliveira Neto João G JG, Rodrigues Jéssica A O JAO, Viana Jailton R JR et al.

The diaquadichlorotheophylline-copper(ii) coordination complex, [Cu(theophylline)(H2O)2Cl2], was synthesized via slow solvent evaporation and comprehensively characterized through experimental and computational approaches. X-ray powder diffraction and Rietveld refinement confirmed a triclinic crystal system (space group P1̄(C 1 i )) with pentacoordinate copper(ii) in a square-pyramidal geometry. Thermal analyses revealed thermal stability up to 358 K, with dehydration requiring 89.5 kJ mol-1 per H2O molecule. Vibrational spectroscopy (Fourier transform infrared and Raman) combined with density functional theory calculations (PBE1PBE/6-311++G(d,p)) provided suitable mode assignments and demonstrated excellent agreement between experimental and calculated spectra, including solvent effects using the IEFPCM model. Frontier molecular orbital analysis yielded the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of approximately 3.8 eV and electrophilicity indices of approximately 6.8 eV, indicating good chemical stability and biological potential. Ultraviolet-visible-near infrared spectroscopy revealed characteristic d-d transitions for pentacoordinate copper(ii) and π → π*/n → π* transitions from the theophylline ligand. Molecular docking predicted a strong in silico binding affinity to deoxyribonucleic acid (K i = 5.85 µM, binding free energy = -7.14 kcal mol-1), consistent with an intercalative mode and moderate affinity to bovine serum albumin (K i = 40.78 µM, binding free energy = -5.99 kcal mol-1). Cytotoxicity assays against PC-3 (prostate), MDA-MB-231 (breast), and HCT-116 (colorectal) cancer cell lines revealed dose-dependent activity with half-maximal inhibitory concentration values ranging from 2.91 to 3.77 µM and selectivity indices greater than 1 compared to the non-tumorigenic GM07429A cell line, with preferential activity against breast cancer. These results indicate that diaquadichlorotheophylline-copper(ii) is a promising anticancer candidate with favorable selectivity for malignant cells over healthy tissue, warranting further preclinical evaluation.

PMID 42540152
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PubMedScientific reports2026-08-01

Impact of blood collection tubes on thrombin generation assay results: a comparison of citrate and CTAD.

Ulbing Stefan S, Schäfer Fabian F, Koch Stefan S, Dibiasi Christoph C et al.

Accurate assessment of haemostasis is essential in both research and clinical practice. Thrombin generation assays (TGA) provide a comprehensive evaluation of coagulation; however, results can be influenced by preanalytical conditions, including the choice of blood collection tubes. Citrate-theophylline-adenosine-dipyridamole (CTAD) tubes are recommended by the manufacturer of the Ceveron® alpha TGA system due to their ability to inhibit platelet activation. Nevertheless, CTAD tubes are costly, less widely available, and not manufactured in small volumes suitable for specific patient populations, such as paediatric cohorts. To evaluate whether standard citrate tubes can serve as a viable alternative, we prospectively compared TGA parameters from blood collected in 3.2% sodium citrate tubes versus CTAD tubes in 12 healthy volunteers. Assays were performed using low and high phospholipid micelle concentrations (RC low/RC high). Significant differences between citrate and CTAD were observed for all parameters with the RC low reagent. In contrast, only lag time showed significant differences with the RC high reagent. In conclusion, while citrate tubes may be used for TGA, the type of blood collection tube can influence measurements under specific assay conditions and should be considered a relevant factor when comparing and interpreting TGA results.

PMID 42538342
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PubMedCureus2026-07-31

Evaluation of the Efficacy of Pharmacological Interventions in the Prevention of Acute Mountain Sickness: A Network Meta-Analysis.

Sarma Indrani I, Buragohain Sukainnya S, Lahon Joonmoni J, Meenu Meenakshi M et al.

Acute mountain sickness (AMS) is a common altitude-related condition affecting individuals ascending to high elevations, presenting with headache, nausea, fatigue, and dizziness. Although several pharmacological agents have been proposed for AMS prophylaxis, their comparative effectiveness remains insufficiently established. A systematic review and network meta-analysis were conducted in accordance with Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. Major electronic databases were searched for randomized controlled trials (RCTs) assessing pharmacological interventions for AMS prophylaxis. Data from 46 eligible studies were extracted using Microsoft Excel (Microsoft Corp., Redmond, WA, USA) and analyzed with R software (R Foundation for Statistical Computing, Vienna, Austria). The primary outcome was AMS incidence. Network geometry was mapped using network plots; treatment effects were calculated as odds ratios (ORs) with 95% confidence intervals (CIs); and interventions were ranked using surface under the cumulative ranking (SUCRA) probabilities. Risk of bias was assessed, and certainty of evidence was determined by CINeMA (Confidence in Network Meta-Analysis). The analysis incorporated 46 studies evaluating multiple pharmacological agents. SUCRA rankings identified inhaled budesonide as the most efficacious agent for AMS prevention, followed by acetazolamide and theophylline. Most studies demonstrated low risk of bias. Acetazolamide exhibited narrower CIs, reflecting a more robust and reliable evidence base. CINeMA showed overall moderate certainty of evidence. Inhaled budesonide had the highest probability of being the most effective pharmacological agent for AMS prevention, with acetazolamide and theophylline also demonstrating substantial efficacy. Acetazolamide remains the best-evidenced option. Additional high-quality RCTs are required to consolidate treatment hierarchies and evaluate agents with limited current data.

PMID 42535100
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PubMedDalton transactions (Cambridge, England : 2003)2026-07-30

Ruthenium complexes bearing zwitterionic imidazolium-dithiocarboxylate ligands derived from N-heterocyclic olefins.

Mazars François F, Zaragoza Guillermo G, Far Johann J, Delaude Lionel L

C2-alkylated imidazolium salts reacted with carbon disulfide and cesium carbonate under mild, aerobic conditions to afford imidazolium-dithiocarboxylate zwitterions bearing 2,6-diisopropylphenyl or mesityl substituents on their nitrogen atoms. The addition of CS2 took place regioselectively at the exocyclic C2α position of the starting materials and four new compounds were isolated in satisfactory to high yields. Two of them featured a chiral center and were obtained as racemic mixtures. Compared to previous strategies that required a strong base to deprotonate the imidazolium salts, followed by the nucleophilic addition of the intermediate N-heterocyclic olefins (NHOs) onto CS2, our method involved only one step and relied on a weak, innocuous base. Moreover, it did not necessitate the use of dry and degassed solvents under an inert atmosphere, making it more environmentally friendly and easier to implement. The four NHO·CS2 zwitterions served as ligands to prepare a small library of heteroleptic ruthenium-arene complexes with the generic formula [RuCl(p-cymene)(S2C·NHO)](PF6) and homoleptic dicationic complexes of the type [Ru(S2C·NHO)3](PF6)2. These chelates are the first examples of coordination compounds based on NHO·CS2 inner salts. They were fully characterized using various analytical techniques and the molecular structures of three of them were determined. We also synthesized the IMesCH2-d2·CS2 betaine in three steps from 1,3-dimesitylimidazolium chloride (IMes·HCl) using a straightforward procedure, and we used it as an isotopically labeled ligand to form the stable [RuCl(p-cymene)(S2C·CH2IMes-d2)](PF6) complex in 95% yield. This experiment served as a proof of concept to demonstrate the potential of our methodology for the design of new deuterated metallodrugs. Lastly, the catalytic activity of the eight Ru(S2C·NHO) chelates was probed in the transfer hydrogenation of acetophenone with isopropanol and potassium hydroxide. Gratifyingly, they proved superior to their Ru(S2C·NHC) cousins featuring xanthinium-8-dithiocarboxylate ligands derived from caffeine and theophylline.

PMID 42530936
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PubMedFoods (Basel, Switzerland)2026-07-28

Methylxanthine Content in Green Tea Supplements: UHPLC Quantification, Method Validation, and Implications for Ergogenic Dosing in Athletes.

Paliu Iulia-Alexandra IA, Gherghina Florin-Liviu FL, Biţă Andrei A, Bică George G et al.

Green tea supplements (GTSs) are a favorite among the general population and, due to their methylxanthine (caffeine, theobromine, theophylline) content, might represent a potential ergogenic source in athletes' performance. The aim of this study was to develop and validate a method that quantifies the methylxanthine content of commercially available GTSs and to evaluate their potential relevance for ergogenic use. An ultra-high-performance liquid chromatography coupled with photodiode array detection and a QDa mass detector (UHPLC-PDA-QDa) method was developed, validated and applied to determine the content of methylxanthines in seven commercially available GTSs. Method validation parameters demonstrated satisfactory performance, with rapid and efficient separation and quantification of the three methylxanthines. Considerable variability was observed among the analyzed products, with caffeine, theobromine, and theophylline contents ranging from 0.37 to 12.13, 0.07 to 3.59, and 0.05 to 0.83 mg/capsule, respectively. However, the methylxanthine amounts measured in the analyzed products were below the doses commonly associated with ergogenic effects. Overall, the developed UHPLC-PDA-QDa method provided a reliable approach for methylxanthine quantification, while the seven products analyzed did not represent meaningful ergogenic sources of these compounds.

PMID 42511250
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PubMedChembiochem : a European journal of chemical biology2026-07-24

Reconsidering Molecular Docking Practices in Aptamer Research.

Xie Yachen Y, Liu Juewen J

Molecular docking is increasingly used to infer aptamer-target interactions, yet most studies rely on computationally predicted aptamer structures rather than experimentally determined ones. Using a benchmark set of aptamers with known high-resolution structures, we show that commonly used modeling approaches, including RNAComposer and AlphaFold3, fail to reliably reproduce aptamer conformations, particularly at the binding sites critical for molecular recognition. Key limitations include the use of A-form RNA models to represent B-form DNA structures, the prediction of ligand-free rather than ligand-bound conformations, and the scarcity of experimentally determined aptamer structures for training machine-learning models. Using the theophylline aptamer, for which high-resolution structures are available in both DNA and RNA forms, we systematically evaluated each step of the standard docking workflow. We found that structure-prediction errors generate incorrect binding pockets, docking scores fail to distinguish theophylline from caffeine despite a 250,000-fold difference in affinity, and molecular dynamics simulations do not overcome these shortcomings. Together, these results reveal fundamental weaknesses in current aptamer docking workflows and caution against using docking-derived models to infer binding mechanisms in the absence of experimental structural data.

PMID 42496030
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