Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2024;21(4):48-e011223224117.
doi: 10.2174/0115701638269042231122064738.

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

Wassila Soufi  1   2 , Hocine Allali  3 , Faïza Boukli Hacene  1   3 , Saïd Ghalem  1   3
Affiliations

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

Wassila Soufi et al. Curr Drug Discov Technol. 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.

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.

Keywords: ADME properties; Protein; inflammation; isothiocyanate; molecular modeling; plant extract..

PubMed Disclaimer

References

    1. Kulkarni A.; Nadler J.L.; Mirmira R.G.; Casimiro I.; Regulation of tissue inflammation by 12-Lipoxygenases. Biomolecules 2021,11(5),717 - DOI - PubMed
    1. Patrignani P.; Steinhilber D.; Editorial: Insights in inflammation pharmacology: 2021. Front Pharmacol 2022,13,928535 - DOI - PubMed
    1. Benyelles B.; Allali H.; Touaibia M.; Antioxidant and anti-Inflammatory activities of the volatile components of Tropaeolum majus L. (Garden Nasturtium) from North western Algeria. J Pharm Chem Biol Sci 2016,4(3),431-439
    1. Fahey J.W.; Zalcmann A.T.; Talalay P.; The chemical diversity and distribution of glucosinolates and isothiocyanates among plants. Phytochemistry 2001,56(1),5-51 - DOI - PubMed
    1. Kamal R.M.; Abdull Razis A.F.; Mohd Sukri N.S.; Beneficial health effects of glucosinolates-derived isothiocyanates on cardiovascular and neurodegenerative Diseases. Molecules 2022,27(3),624 - DOI - PubMed

MeSH terms

Substances

LinkOut - more resources