In Silico Screening for Anti-inflammatory Bioactive Molecules from Ayurvedic Decoction, Balaguluchyadi Kashayam

(E-pub Ahead of Print)

Author(s): Rahitha Devi S J, Prakash Kumar B*.

Journal Name: Current Computer-Aided Drug Design

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Background: Balaguluchyadi kashayam, a polyherbal Ayurvedic decoction prepared from Sida cordifolia L., Tinospora cordifolia (Willd.) Miers, Cedrus deodara (Roxb. ex D.Don) G.Don, is used in Ayurveda for treatment of chronic inflammatory conditions. While this herbal decoction has been used for a long period for treating chronic inflammatory conditions, the mechanism of action of the decoction in reducing inflammatory conditions associated with chronic inflammation is not clearly understood. Mass spectroscopy based identification of bioactive molecules present in the decoction and its interaction with enzymes/proteins involved in the pathogenesis of chronic inflammation has been carried and reported in this study.

Aim: The present study aims to evaluate the binding potential of the compounds, identified from Balaguluchyadi kashayam to enzymes/proteins involved in the development and progression of chronic inflammation.

Method: The bioactive compounds present in the Balaguluchyadi kashayam fractions were separated by preparative HPLC and identified using UPLC MS Q-TOF. The physiochemical characteristics and ADMET properties of the compounds were calculated using Mol soft, Swiss ADME and OSIRIS data warrior software. Then the binding interactions between the molecules and the proinflammatory mediators such as 5 Lipoxygenase, Cyclooxygenase 2, Tumor necrosis factor alpha convertase enzyme (TACE) and Caspase 1 were done using molecular docking software Auto Dock 4.0 (

Results: The identified bioactive molecules in the decoction showed a good binding affinity towards the enzymes/proteins involved in the development and progression of chronic inflammation compared to the binding affinity of known inhibitors/drug to the respective enzymes/proteins.

Conclusion: The bioactive molecules identified in Balaguluchyadi kashayam could be developed as potential therapeutic molecules against enzymes/proteins involved in the development and progression of chronic inflammation.

Keywords: Balaguluchyadi kashayam, inflammation, pro-inflammatory mediators, UPLCMS Q-TOF, docking, ADMET studies

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(E-pub Ahead of Print)
DOI: 10.2174/1573409915666191015113753
Price: $95

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