فهرست نشریات علمی دسترسی آزاد ایران

Ocimum americanum is a traditionally used medicinal plant that remains pharmacologically underexplored in the context of malaria-associated inflammation. In this study, an integrated chemical and computational approach was employed to investigate the potential molecular mechanisms underlying the anti-inflammatory relevance of Ocimum americanum –derived phytochemicals. A curated set of literature-reported secondary metabolites representative of Ocimum americanum  was analyzed using network pharmacology to explore their interactions with malaria-, inflammation-, and oxidative stress–related targets. Network analysis identified a set of core regulatory targets shared across disease contexts, with functional enrichment highlighting pathways associated with cytokine-mediated signaling and redox homeostasis. Pro-inflammatory mediators, particularly interleukin-6 (IL-6) and tumor necrosis factor (TNF), emerged as central hub nodes within the protein–protein interaction network, suggesting their relevance as key molecular convergence points. To further assess mechanistic plausibility, molecular docking and molecular dynamics simulation were performed against selected hub targets. Among the evaluated phytochemicals, ursolic acid demonstrated the most favorable binding affinities toward TNF and IL-6, indicating a strong theoretical potential for modulating cytokine-driven inflammatory signaling. Collectively, these findings provide computational evidence supporting the multi-target anti-inflammatory potential of Ocimum americanum  phytochemicals in malaria-associated hyperinflammation. This study positions ursolic acid as a promising lead compound and establishes a mechanistically informed in silico framework to guide future experimental validation and therapeutic exploration.