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Molecular Docking Studies of Natural Immunomodulators Indicate Their Interactions With CD40 and CSF1 of Microglia


 Natural products have proved beneficial in reducing neuroinflammation in neurological diseases. Their impacts have also been associated with the activities of microglia, responsible for brain-specific immunity. Recent studies have shown involvement of the number of microglia-specific proteins in the regulation of brain-specific immunity. However, molecular targets of natural products and their mechanisms of interactions with microglia-specific proteins are elusive. Since the genetic signature of microglia offers many potential targets for drug discovery, molecular docking followed by Molecular Dynamics (MD) simulations of Cluster of Differentiation 40 (CD40) and Colony-stimulating factor 1 receptor (CSF1R) proteins with some known neuro-immunomodulators (Curcumin, Cannabidiol, Ginsenosides, Resveratrol, and Sulforaphane) has been evaluated. Curcumin and Cannabidiol were observed likely to modulate CD40L and expression of cytokines and entry of inflammatory cells. Resveratrol and Cannabidiol may affect CSF1R and activation of microglia. Our finding suggests that Curcumin, Cannabidiol, and Resveratrol may serve specific drug ligands in regulating microglia-mediated brain immunity.