VIRTUAL SCREENING OF POTENT ANTI-INFLAMMATORY MOLECULESFROM BOERHAAVIA DIFFUSA.LINN AGAINST NEUROINFLAMMATION FOR P38Α INHIBITOR(S)
European Journal of Molecular & Clinical Medicine,
2021, Volume 8, Issue 3, Pages 2207-2216
Abstract
Inflammation in the central nervous system is a common feature in Neurodegenerative diseases like Amylotropic lateral sclerosis, Alzheimer’s, Parkinson’s, and Multiple Sclerosis. Experimental evidences have shown the extensive increase of pro-inflammatory cytokines (PC) acts as a major contributor in disease progression of chronic neurodegenerative disorders. Major PC, such as IL-6 and TNFα, are produced by cells involved in these disease progressions by involving p38α MAPK pathway at cellular level. Hence p38 MAPK family is being investigated as a potential therapeutic target for many CNS disorders. Since a variety of approved drugs for the treatment of neurodegenerative diseases have reported potentially serious side effects. Hence there is a massive need for these therapies from natural sources.In the present study, we have chosen a medically important ayurvedic plant Boerhaavia diffusa.linn (BD). Based on the research review on BD, Eupalitin, Eupalitin-3-O-β-D-galactopyranoside, β-sitosterol, Liriodendrin, Boeravinone B, Punarnavine; potentanti-inflammatory phytochemicals were selected to exploreits pharmaceutical properties. The initiation of early ADME screening studies of these phytochemicals also showed impressive pharmacokinetic properties, to be a potent drug molecule. Among them, Eupalitin, β-sitosterol, Boeravinone B, Punarnavine were qualified for druglikeness. Further, docking experiments were used to screen the selected phytochemicals for p38α inhibitors. The studies indicated Eupalitin and Boeravinone Bas potent p38α inhibitors as it showed the compact binding to the biologically active sites. Additionally, these phytochemicals were evaluated for its anti-neuroinflammatory effects using in-vitro cell line studies on microglial cells in comparison with the whole plant extract.
Our pilot studies suggests that these natural phytochemicals from potent anti-inflammatory valued plant has potency intargeting all the neurodegenerative disease in common from being a potent p38α inhibitor along with a good druggable property.In future these phytocompounds can be experimented to explore the mechanism of action at molecular level.
Keywords: Boerhavia diffusa.linn, Docking, p38α MAPK, neuroinflammation, Docking
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