Molecular Modeling of Brassicaceae Derivatives for Inhibiting Lipoxygenases: A Promising Therapeutic Strategy

Q3 Pharmacology, Toxicology and Pharmaceutics

Current drug discovery technologies Pub Date : 2023-12-14 DOI:10.2174/0115701638269042231122064738

W. Soufi, H. Allali, F. B. Hacene, S. Ghalem

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Abstract

Inflammation plays a crucial role in the body's defense mechanisms, but uncontrolled inflammation can lead to chronic and pathological conditions. This study aimed to identify natural compounds as potential replacements for the synthetic drug Zileuton, known for its side effects. Utilizing the MOE and Molegro modeling methods, several molecules were evaluated, and three compounds, namely 1-Isothiocyanatopent-4-en-2-ol, 7-Isothiocyanatohept-1-ene, and 5- (Isothiocyanatomethyl)-1,2,3-trimethoxybenzene, exhibited superior inhibitory properties. These compounds consistently demonstrated low energy values, indicating high inhibition potency. Notably, 5-(Isothiocyanatomethyl)-1,2,3-trimethoxybenzene emerged as the most promising candidate among all tested compounds. These findings provide valuable insights for the development of alternative anti-inflammatory agents. Further research is required to assess the efficacy and safety profiles of these compounds in clinical settings. This study represents a significant advancement in the search for innovative therapeutic strategies to manage inflammation-related disorders.

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用于抑制脂氧合酶的十字花科衍生物的分子模型：一种前景广阔的治疗策略

炎症在人体的防御机制中起着至关重要的作用，但不加控制的炎症会导致慢性病症。利用 MOE 和 Molegro 建模方法，对几种分子进行了评估，结果表明 1-异硫氰基-4-烯-2-醇、7-异硫氰基-1-庚烯和 5-（异硫氰基甲基）-1,2,3-三甲氧基苯这三种化合物具有优异的抑制特性。这些化合物的能量值一直很低，表明它们具有很高的抑制效力。值得注意的是，在所有测试化合物中，5-（异硫氰基甲基）-1,2,3-三甲氧基苯成为最有希望的候选化合物。这项研究标志着在寻找创新治疗策略以控制炎症相关疾病方面取得了重大进展。

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来源期刊

Current drug discovery technologies Pharmacology, Toxicology and Pharmaceutics-Drug Discovery

CiteScore

3.70

自引率

0.00%

发文量

期刊介绍： Due to the plethora of new approaches being used in modern drug discovery by the pharmaceutical industry, Current Drug Discovery Technologies has been established to provide comprehensive overviews of all the major modern techniques and technologies used in drug design and discovery. The journal is the forum for publishing both original research papers and reviews describing novel approaches and cutting edge technologies used in all stages of drug discovery. The journal addresses the multidimensional challenges of drug discovery science including integration issues of the drug discovery process.