芸薹属衍生物抑制脂氧合酶的分子建模：一种有前途的治疗策略。
Molecular Modeling of Brassicaceae Derivatives for Inhibiting Lipoxygenases: A Promising Therapeutic Strategy.
机构信息
Laboratory of Natural and Bioactive Substances (LASNABIO), Department of Chemistry, Faculty of Sciences, Abou Bekr Belkaïd University, P.O. Box 119, Tlemcen 13000, Algeria.
Department of Chemistry, Mustapha Stambouli University, P.O. Box 305, Mascara, 29000, Algeria.
出版信息
Curr Drug Discov Technol. 2024;21(4):48-e011223224117. doi: 10.2174/0115701638269042231122064738.
INTRODUCTION
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.
METHOD
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.
RESULTS
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.
CONCLUSION
This study represents a significant advancement in the search for innovative therapeutic strategies to manage inflammation-related disorders.
简介
炎症在身体的防御机制中起着至关重要的作用，但失控的炎症会导致慢性和病理性疾病。本研究旨在寻找天然化合物作为合成药物齐留通的潜在替代品，齐留通因其副作用而闻名。
方法
利用 MOE 和 Molegro 建模方法，评估了几种分子，其中三种化合物，即 1-异硫氰酸戊-4-烯-2-醇、7-异硫氰酸庚-1-烯和 5-（异硫氰酸甲酯）-1,2,3-三甲氧基苯，表现出卓越的抑制特性。这些化合物始终表现出较低的能量值，表明具有较高的抑制效力。值得注意的是，5-（异硫氰酸甲酯）-1,2,3-三甲氧基苯是所有测试化合物中最有前途的候选物。
结果
这些发现为开发替代抗炎药物提供了有价值的见解。需要进一步研究这些化合物在临床环境中的疗效和安全性特征。
结论
本研究代表着在寻找创新治疗策略以管理炎症相关疾病方面的重大进展。
Zotero 插件