乙硫酰胺
描述
乙硫酰胺是一种合成抗生素，主要用作治疗结核病的二线药物，特别是在对一线药物产生耐药性的情况下。它偶尔也用于治疗麻风病。 乙硫酰胺通过抑制分枝杆菌细胞壁的必需成分——霉菌酸的合成发挥作用 .
作用机制
乙硫酰胺通过抑制分枝杆菌细胞壁的重要成分——霉菌酸的合成发挥作用。它是一种前药，需要通过酶 EthA 激活。 一旦被激活，它就会抑制酶 InhA，导致霉菌酸合成中断，最终导致细胞死亡 .
科学研究应用
Therapeutic Use in Multidrug-Resistant Tuberculosis
Ethionamide plays a crucial role in treating MDR-TB, particularly in regimens where first-line drugs are ineffective. It is often combined with other agents to enhance treatment efficacy.
Dosage and Administration:
- Recommended dosage: 15–20 mg/kg/day, typically divided into 2 to 3 doses .
- Ethionamide is administered alongside other antitubercular drugs such as isoniazid and rifampicin to optimize treatment outcomes .
Efficacy:
- Studies indicate that ethionamide contributes significantly to sputum conversion rates in patients with MDR-TB .
Pharmacokinetics and Pharmacodynamics
Understanding the pharmacokinetics (PK) and pharmacodynamics (PD) of ethionamide is essential for optimizing its use in clinical settings.
Key Findings:
- Ethionamide exhibits a half-life of approximately 3 hours with a clearance rate of 0.06 L/h .
- The area under the concentration-time curve (AUC) to minimum inhibitory concentration (MIC) ratio has been identified as critical for achieving effective bacterial kill rates .
Research Implications:
- Recent studies utilized hollow fiber systems to model tuberculosis and determine optimal dosing strategies for ethionamide, revealing that an AUC/MIC >56.2 is necessary for maximal efficacy .
Mechanisms of Drug Resistance
Resistance to ethionamide poses significant challenges in treating tuberculosis. Understanding these mechanisms is vital for developing effective treatment strategies.
Resistance Mechanisms:
- Genetic mutations in the ethA gene, which encodes the enzyme responsible for ethionamide activation, have been linked to resistance .
- Studies show that approximately 43% of resistant isolates had MIC values ≤ 5 mg/L, complicating susceptibility assessments .
Case Studies:
- A study highlighted the emergence of ethionamide-resistant strains during monotherapy, emphasizing the need for combination therapies to prevent resistance development .
Innovative Research Applications
Recent research has explored novel applications of ethionamide beyond its traditional use as an antitubercular agent.
Stem Cell Research:
- Ethionamide has been investigated for its potential to enhance the proliferation and migration of mesenchymal stem cells (MSCs). In vitro studies demonstrated that ethionamide increased MSC proliferation by up to 1.6-fold at higher concentrations, suggesting its utility in regenerative medicine .
Biomimetic Activation Studies:
- Researchers have developed biomimetic methods for activating ethionamide using various oxidants, leading to insights into its metabolic pathways and potential new therapeutic applications .
Data Tables
| Application Area | Description | Key Findings |
|---|---|---|
| MDR-TB Treatment | Used as part of combination therapy for MDR-TB. | Significant contribution to sputum conversion rates. |
| Pharmacokinetics/Pharmacodynamics | AUC/MIC ratios critical for efficacy; half-life ~3 hours. | Optimal dosing strategies identified through modeling. |
| Drug Resistance Mechanisms | Mutations in ethA linked to resistance; resistance complicates treatment outcomes. | High variability in MIC values among resistant strains. |
| Stem Cell Research | Enhances proliferation/migration of MSCs; potential applications in regenerative medicine. | Increased MSC proliferation by up to 1.6-fold observed. |
| Biomimetic Activation Studies | Investigated activation pathways using oxidants; insights into metabolic processes. | Novel activation mechanisms proposed based on findings. |
准备方法
合成路线和反应条件： 乙硫酰胺可以通过 2-乙基吡啶与二硫化碳和氨反应，然后氧化合成。该过程包括几个步骤：
形成 2-乙基吡啶-4-甲硫酰胺： 这是通过在氨存在下使 2-乙基吡啶与二硫化碳反应来实现的。
氧化： 然后将所得化合物氧化成乙硫酰胺.
工业生产方法： 乙硫酰胺的工业生产通常涉及使用相同的基本化学反应进行大规模合成，但已针对效率和产率进行了优化。 这包括精确控制反应条件，例如温度、压力以及使用催化剂来加速反应 .
化学反应分析
反应类型： 乙硫酰胺会发生几种类型的化学反应，包括：
氧化： 乙硫酰胺可以被氧化成乙硫酰胺亚砜，这是一种活性代谢物。
还原： 在某些条件下，乙硫酰胺可以被还原，尽管这种情况不太常见。
常用试剂和条件：
氧化剂： 常用的氧化剂包括过氧化氢和高锰酸钾。
还原剂： 硼氢化钠和氢化铝锂是典型的还原剂。
亲核试剂： 诸如甲醇钠之类的强亲核试剂可用于取代反应.
主要产物：
乙硫酰胺亚砜： 通过氧化形成，是一种活性代谢物。
取代衍生物： 各种取代衍生物可以根据所使用的亲核试剂而形成.
相似化合物的比较
乙硫酰胺与其他硫代酰胺抗生素（如普硫酰胺和异烟肼）相似。它具有独特的特性，使其在治疗多重耐药结核病方面特别有用：
普硫酰胺： 结构和功能相似，但药代动力学特性不同。
异烟肼： 也抑制霉菌酸合成，但通过不同的激活途径。
吡嗪酰胺： 另一种抗结核药物，其作用机制不同，但常与乙硫酰胺联合使用 .
生物活性
Ethionamide (ETH) is a thioamide pro-drug primarily used in the treatment of multi-drug resistant tuberculosis (MDR-TB). Its biological activity is closely linked to its mechanism of action, pharmacokinetics, and interactions with Mycobacterium tuberculosis (Mtb). This article explores the biological activity of ethionamide, highlighting its pharmacodynamics, mechanisms of resistance, and recent research findings.
Ethionamide is activated by the Baeyer–Villiger monooxygenase EthA, which converts it into its active form. This active compound inhibits InhA, an essential enzyme in the mycolic acid biosynthesis pathway, similar to the action of isoniazid (INH) but through distinct activation pathways . The inhibition of InhA leads to a disruption in the synthesis of mycolic acids, critical components of the Mtb cell wall, thereby exerting bactericidal effects.
Pharmacokinetics and Pharmacodynamics
Ethionamide exhibits variable pharmacokinetic properties influenced by factors such as dosage and patient characteristics. It is typically administered at a dose of 15–20 mg/kg/day divided into 2 to 3 doses . Key pharmacokinetic parameters include:
- Cmax : Maximum concentration in plasma
- tmax : Time to reach maximum concentration
- t1/2 : Terminal elimination half-life (approximately 3 hours)
- AUC(0-24) : Area under the concentration-time curve over 24 hours
Recent studies have indicated that ethionamide has a minimum inhibitory concentration (MIC) ranging from 1 mg/L to 2.5 mg/L for various strains of Mtb, demonstrating its efficacy against both drug-susceptible and resistant strains .
Efficacy Against Mycobacterium tuberculosis
Ethionamide has shown significant microbial kill rates in clinical studies. For instance, in a hollow fiber system model of tuberculosis, ethionamide achieved a maximal kill rate (Emax) of approximately 1.94 log10 CFU/mL for extracellular Mtb and 2.88 log10 CFU/mL for intracellular Mtb . This indicates that ethionamide is effective not only against extracellular bacteria but also within host cells.
Table 1: Ethionamide Efficacy Data
| Study Type | Emax (log10 CFU/mL) | EC50 (times MIC) | MIC (mg/L) |
|---|---|---|---|
| Hollow Fiber System Model | Extracellular: 1.94 | 2.64 | 1 |
| Intracellular: 2.88 | 1.01 | 2.5 |
Resistance Mechanisms
Resistance to ethionamide can occur through various mechanisms, including mutations in the ethA gene responsible for its activation and upregulation of efflux pumps that expel the drug from bacterial cells . Additionally, phenotypic resistance has been observed where prior exposure to ethionamide leads to tolerance against other anti-tubercular agents like isoniazid and ethambutol .
Case Study 1: Tanzanian Clinical Study
In a Tanzanian cohort study involving patients with MDR-TB, researchers evaluated the pharmacokinetics of ethionamide alongside levofloxacin-based regimens. The study utilized Monte Carlo simulations to determine optimal dosing strategies that would achieve target exposures in over 10,000 patients. Results indicated that dosing adjustments could significantly enhance treatment outcomes .
Case Study 2: Ethionamide Boosters
Recent research has focused on developing ethionamide boosters that enhance its antibacterial activity. A study identified novel compounds that inhibit EthR, a transcriptional regulator controlling ethionamide bioactivation. These inhibitors demonstrated nanomolar potency and improved solubility and metabolic stability compared to ethionamide alone .
属性
IUPAC Name |
2-ethylpyridine-4-carbothioamide |
Source
|
|---|---|---|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
InChI |
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
InChI Key |
AEOCXXJPGCBFJA-UHFFFAOYSA-N |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Canonical SMILES |
CCC1=NC=CC(=C1)C(=S)N |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Molecular Formula |
C8H10N2S |
Source
|
| Record name | ETHIONAMIDE | |
| Source | CAMEO Chemicals | |
| URL | https://cameochemicals.noaa.gov/chemical/20353 | |
| Description | CAMEO Chemicals is a chemical database designed for people who are involved in hazardous material incident response and planning. CAMEO Chemicals contains a library with thousands of datasheets containing response-related information and recommendations for hazardous materials that are commonly transported, used, or stored in the United States. CAMEO Chemicals was developed by the National Oceanic and Atmospheric Administration's Office of Response and Restoration in partnership with the Environmental Protection Agency's Office of Emergency Management. | |
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| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
DSSTOX Substance ID |
DTXSID0020577 |
Source
|
| Record name | Ethionamide | |
| Source | EPA DSSTox | |
| URL | https://comptox.epa.gov/dashboard/DTXSID0020577 | |
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Molecular Weight |
166.25 g/mol |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Physical Description |
Ethionamide appears as yellow crystals or canary yellow powder with a faint to moderate sulfide odor. (NTP, 1992), Solid |
Source
|
| Record name | ETHIONAMIDE | |
| Source | CAMEO Chemicals | |
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| Record name | Ethionamide | |
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Solubility |
less than 1 mg/mL at 70 °F (NTP, 1992), Practically insoluble, Very sparingly soluble in ether. Sparingly soluble in methanol, ethanol, propylene glycol. Soluble in hot acetone, dichloroethane. Freely soluble in pyridine., 8.39e-01 g/L |
Source
|
| Record name | ETHIONAMIDE | |
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| Record name | Ethionamide | |
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| Record name | Ethionamide | |
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Mechanism of Action |
Ethionamide may be bacteriostatic or bactericidal in action, depending on the concentration of the drug attained at the site of infection and the susceptibility of the infecting organism. Ethionamide, like prothionamide and pyrazinamide, is a nicotinic acid derivative related to isoniazid. It is thought that ethionamide undergoes intracellular modification and acts in a similar fashion to isoniazid. Isoniazid inhibits the synthesis of mycoloic acids, an essential component of the bacterial cell wall. Specifically isoniazid inhibits InhA, the enoyl reductase from Mycobacterium tuberculosis, by forming a covalent adduct with the NAD cofactor. It is the INH-NAD adduct that acts as a slow, tight-binding competitive inhibitor of InhA., Ethionamide may be bacteriostatic or bactericidal in action, depending on the concentration of the drug attained at the site of infection and the susceptibility of the infecting organism. The exact mechanism of action of ethionamide has not been fully elucidated, but the drug appears to inhibit peptide synthesis in susceptible organisms. |
Source
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| Record name | Ethionamide | |
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Color/Form |
Yellow crystals from ethanol | |
CAS No. |
536-33-4 |
Source
|
| Record name | ETHIONAMIDE | |
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| Record name | Ethionamide | |
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| Record name | Ethionamide | |
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Melting Point |
327 to 331 °F (Decomposes) (NTP, 1992), 164-166 °C (decomposes), 163 °C |
Source
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| Record name | ETHIONAMIDE | |
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| Record name | Ethionamide | |
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| Record name | Ethionamide | |
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| URL | http://www.hmdb.ca/metabolites/HMDB0014747 | |
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Retrosynthesis Analysis
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Strategy Settings
| Precursor scoring | Relevance Heuristic |
|---|---|
| Min. plausibility | 0.01 |
| Model | Template_relevance |
| Template Set | Pistachio/Bkms_metabolic/Pistachio_ringbreaker/Reaxys/Reaxys_biocatalysis |
| Top-N result to add to graph | 6 |
Feasible Synthetic Routes
体外研究产品的免责声明和信息
请注意，BenchChem 上展示的所有文章和产品信息仅供信息参考。 BenchChem 上可购买的产品专为体外研究设计，这些研究在生物体外进行。体外研究，源自拉丁语 "in glass"，涉及在受控实验室环境中使用细胞或组织进行的实验。重要的是要注意，这些产品没有被归类为药物或药品，他们没有得到 FDA 的批准，用于预防、治疗或治愈任何医疗状况、疾病或疾病。我们必须强调，将这些产品以任何形式引入人类或动物的身体都是法律严格禁止的。遵守这些指南对确保研究和实验的法律和道德标准的符合性至关重要。
