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

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.