Computational Modelling and Molecular Docking Analysis of Moringa oleifera Phytochemicals as Immunomodulatory Agents

Moringa oleifera is a widely recognized medicinal plant known for its rich nutritional and bioactive phytochemicals with antioxidant and immunomodulatory properties. Moringa leaves, seeds, and other parts are rich in bioactive compounds such as β-sitosterol and glucosinolates, which contribute to immune regulation and overall wellness. The plant is a valuable source of essential nutrients, including vitamins, minerals, amino acids, and antioxidants, making it an important natural resource for improving health and addressing malnutrition worldwide. This study aimed to investigate the immunomodulatory potential of key phytoconstituents of Moringa oleifera in poultry using in silico molecular docking approaches. Selected phytocompounds such as Phytol, Benzylglucosinolate, 4-Hydroxymellein, β-Sitosterone, β Sitosterol, and Niazirinin were modelled in three dimensions and docked against immune-related receptor proteins, including interleukins (IL-1 β, IL-2, IL-4, IL-5, IL-10) and interferon gamma from Gallus gallus. Molecular docking analyses were performed using the PatchDock server to evaluate binding affinities and interaction patterns. Results revealed strong and specific binding interactions, with Beta-sitosterol demonstrating a significant affinity for IL-1 β and IL-5, and benzylglucosinolate showing a strong binding affinity, particularly with IL-1, IL-5, and IL-10, suggesting a possible role in modulating cytokine activity. Other compounds like Niazirinin and Phytol had moderate binding scores as compared to other phytocompounds. These findings support the potential of Moringa oleifera phytocompounds as natural immunomodulators through cytokine-mediated signalling pathways in poultry. This computational study provides a preliminary insight into the molecular basis of Moringa’s immunomodulatory effects and establishes a foundation for further experimental validation both in vitro and in vivo. The approach highlights the utility of in silico modelling as a cost-effective tool for phyto drug discovery aimed at enhancing poultry health and immunity management.