Bioinformatics Based: in Silico Docking Analysis of Polyherbal Formulation for The Management of Parkinson’s Disease (Nadukku Vatham)

Abstract

Background: The discipline of Siddha medicine, particularly herbal formulations, can benefit greatly from the use of molecular docking because it enables the molecular interactions of the formulation’s lead molecules with receptors to be understood, as well as the inference of the formulation's basic biochemical targets.  Aim: The goal of this study is to carry out an In-silico computational analysis of the phytochemicals found in Kuruver Kudineer (KK), a traditional Siddha remedy that is used for managing behavioral deficit in Parkinsons disease.  Methodology: The ligand structures were developed and optimized using Auto Dock Tools (Morris, Goodsell et al., 1998). Using Auto dock Vina, the compounds were all docked. The function of the target protein Monoamine Oxidase -A (PDB 2Z5X), which is involved in the breakdown of the neurotransmitters by MAO-A, will be inhibited by the creation of a hydrogen bond between phytocomponents and the target's core amino acids (Tyr 69, Ile 335, Tyr 407, and Tyr 444). In order to control the dopamine level, phytocomponents that inhibit the target enzyme MAO-A may be used as potential targets. Results: The compounds present in Kuruver Kudineer (KK) like Gingerenone-A, Betulinic acid, Zingiberene, Rutin, Geniposide and β-sitosterol showed maximum interactions with MAO –A when compared to that of Clorgyline. According to the outcomes of the computational investigation, the bio-active substances present in the Siddha formulation Kuruver Kudineer (KK) have significant affinity to the target MAO-A (PDB 2Z5X). Conclusions: From the results of the present study, it was concluded that the MAO – A reveal significant effect to managing the behavioral deficit and thereby considered an excellent drug choice for the clinical management of Parkinson’s disease (Nadukku vatham)