Title:In Silico Screening for Anti-inflammatory Bioactive Molecules from Ayurvedic Decoction, Balaguluchyadi kashayam
VOLUME: 16 ISSUE: 4
Author(s):Rahitha Devi S. J. and Prakash Kumar B.*
Affiliation:Inflammation Research Lab, School of Biosciences, Mahatma Gandhi University, Priyadarshini Hills, Kottayam, Kerala 686560, Inflammation Research Lab, School of Biosciences, Mahatma Gandhi University, Priyadarshini Hills, Kottayam, Kerala 686560
Keywords:Balaguluchyadi kashayam, inflammation, pro-inflammatory mediators, UPLCMS Q-TOF, docking, ADMET studies.
Abstract:
Background: Balaguluchyadi kashayam, a polyherbal Ayurvedic decoction prepared
from Sidacordifolia L., Tinospora cordifolia (Willd.) Miers, and Cedrusdeodara (Roxb. ex D.Don)
G.Don, is used in Ayurveda for the treatment of chronic inflammatory conditions. Although 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 has not been 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.
Introduction: Polyherbalism is one of the major principles of Ayurveda. Various phytoconstituents
with different activities in the polyherbal decoction act on multi targets of a wide range of diseases.
Balaguluchyadi kashayam is a polyherbal decoction prescribed for chronic inflammatory etiologies
and 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.
Methods: The bioactive compounds present in the Balaguluchyadi Kashayam fractions were extracted
by preparative HPLC and identified using UPLC MS Q-TOF. The physicochemical 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 factoralpha
convertase enzyme (TACE) and Caspase 1 were determined using molecular docking software
Auto Dock 4.0 (http://autodock.scripps.edu/downloads).
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/drugs 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.
