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Molecular Modeling of Brassicaceae Derivatives for Inhibiting Lipoxygenases: A Promising Therapeutic Strategy.
- Source :
-
Current drug discovery technologies [Curr Drug Discov Technol] 2024; Vol. 21 (4), pp. 48-e011223224117. - Publication Year :
- 2024
-
Abstract
- 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.<br />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.<br />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.<br />Conclusion: This study represents a significant advancement in the search for innovative therapeutic strategies to manage inflammation-related disorders.<br /> (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)
- Subjects :
- Humans
Brassicaceae chemistry
Anti-Inflammatory Agents pharmacology
Anti-Inflammatory Agents chemistry
Anti-Inflammatory Agents therapeutic use
Models, Molecular
Inflammation drug therapy
Molecular Docking Simulation
Lipoxygenase Inhibitors pharmacology
Lipoxygenase Inhibitors therapeutic use
Lipoxygenase Inhibitors chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 1875-6220
- Volume :
- 21
- Issue :
- 4
- Database :
- MEDLINE
- Journal :
- Current drug discovery technologies
- Publication Type :
- Academic Journal
- Accession number :
- 39206704
- Full Text :
- https://doi.org/10.2174/0115701638269042231122064738