Molecular Docking Studies of Ubhasanthi Chooranam against the Target enzyme (MAO) - A and (MAO) - B of Parkinson’s disease
Keywords:
Ubhasanthi chooranam, Parkinson’s disease, Dopamine, MAO-A, MAO-BAbstract
Background- Parkinson’s Disease (PD) is caused by the progressive loss of dopaminergic neurons. More than 6 million people in the world are affected with a prevalence of 150 in every 100,000 people. Monoamine Oxidase (MAO) exists in two isoforms, MAO-A and MAO-B. Inhibition of Monoamine Oxidase A and B proves to be an effective treatment mechanism for Parkinson’s disease. Objective- The present study is aimed to assess the potential of Ubhasanthi Chooranam (USC) against Monoamine Oxidase A- (MAO-A) with PDB – 2Z5X and Monoamine Oxidase B- (MAO-B) with PDB – 2V5Z for Parkinson’s disease.
Methodology- Molecular docking was performed using Auto dock and Docking simulations were performed using the Lamarckian genetic algorithm (LGA) and the Solis & Wets local search method. Docking calculations were carried out for retrieved phytocomponents such as Piperidine, Piperine, Gingerenone-A, Kaempferol, Glycyrrhizin, Quercitin, β-sitosterol, Oleic acid, Cucurbitacin, Kaempferitrin against target enzyme MAO A& B. Results- The data shows that the phytocomponents such as Glycyrrhizin, Quercetin, β- sitosterol, Oleic acid, Cucurbitacin, Kaempferitrin and Gingerenone-A reveals maximum of 3 interactions in comparison with STD Clorgyline showing 4 interactions with the core active amino acid residues of MAO- A. The phytocomponents such as Glycyrrhizin, Cucurbitacin and Kaempferitrin reveals 4 interactions with the MAO- B in comparison with standard Selegiline showing 4 interactions with the active site of the enzyme. Conclusion- USC possess significant binding against the target MAO A & B by interacting with active amino acid present on the active site and may act effective in management of PD.
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