Exploring the Molecular Docking Interactions between the Polyherbal Formulation Ibadhychooranam and Human Aldose Reductase Enzyme as a Novel Approach for Investigating its Potential Efficacy in Management of Cataract

Abstract

Background: Kannir sirandha urupillai... which means no organ is better than eye. Eye health and treatment have held significant importance in the Siddha system of medicine since ancient times, emphasizing the holistic approach to well-being encompassing physical, mental, and spiritual aspects. Eye disease is classified into 96 types and their ethology, treatment method, preventive measures all are explained in many of the Siddha literature. Among them cataract is one of the leading cause of blindness which is characterised by clouding of eye’s natural lens, leading to blurry, foggy or flimy vision. This paper will elaborates about the docking analysis of poly herbal formulation Ibadhy chooranam against Human aldose reductase enzyme for cataract.  Aim & Objective: The aim of this study is to investigate the potential efficacy of the polyherbal formulation IbadhyChooranam in preventing or treating cataracts through molecular docking analysis of its interactions with the human aldose reductase enzyme.  Methodology: Docking simulations were conducted for the extracted phytoconstituents of IbadhyChooranam against the Human Aldose Reductase Enzyme. AutoDock tools were utilized to incorporate hydrogen atoms, Coleman united atom type charges, and solvation parameters. The docking process employed the Lamarckian genetic algorithm along with the Solis & Wets Local Search method to simulate ligand-receptor interactions.  Result: The current study revealed that phytochemicals present in IbadhyChooranam, including Nerolidol, Ellagic acid, Phyllanthin, Costunolide, Embelin, Cyperolone, Zingiberene, Piperic acid, Piperine, and Lupeol, exhibited between 6 to 9 significant interactions with residual amino acids in the aldose reductase enzyme. In comparison, the standard drug Epalrestat demonstrated 8 viable interactions with the residual amino acids of the aldose reductase enzyme.  Conclusion: According to the computational analysis findings, it can be inferred that the bioactive compounds present in IbadhyChooranam exhibit notable binding affinity towards the target aldose reductase enzyme. Ibadhy chooranam inhibit the function of aldose reductase enzyme which delay the sorbitol accumulation and subsequent cataract development. Through this study, it was also justified that the Ibadhy chooranam possess significant anti-cataract activity.