Assessment of anti-arthritic potential of traditionally fermented ayurvedic polyherbal product chandanasava by molecular modelling, docking and dynamics approaches

Abstract

Rheumatoid arthritis is triggerred by proteus mirabilis and its virulence factor, urease. We have used molecular modelling, docking, dynamics simulations and experimental approaches to assess the anti-arthritic potential of phytochemicals of Ayurvedic polyherbal formulation Chandanasava by targeting urease subunits of Proteus mirabilis. Chandanasava exhibited antibacterial activity against Proteus mirabilis and Gas Chromatography-Mass Spectroscopy analysis indicated the presence of 42 bioactive phytochemicals. The three dimensional structures of urease subunits (ureA, ureB and ureC) were not available and hence these structures were predicted using homology modelling approach and validated using Ramachandran plot. Molecular docking and dynamics simulations of phytochemicals of Chandanasava against urease subunits showed efficient binding of almost all the compounds. Significantly, lactose, isosorbide, 1,2,3-Benzenetriol, 1,2-Cyclopentanedione and 2-Furancarboxaldehyde, 5-(hydroxymethyl) binds efficiently among other compounds. Thus Chandanasava formulation and some of its bioactive compounds give insights about its therapeutic property against arthritis and further investigations on it can bring out promising therapeutics.