Modelling and Docking Studies on Natural Compounds against Parkinson’s Disease

Karan S Kariat , Shravan Kumar Gunda , Naga Harini P , Mahmood Shaik

Abstract

Parkinson's disease has a large clinical effect on patients, families, and parental figures through its dynamic degenerative effects on body movement and muscle control. The motor symptoms of PD are ascribed to the loss of striatal dopaminergic neurons, in spite of the fact that the presence of nonmotor symptoms bolsters neuronal loss in non-dopaminergic regions as well. The term parkinsonism is an indicator utilized to depict the motor features of PD, which incorporate resting tremor, bradykinesia, and muscular rigidity. Three dimensional structure of the protein Protein/nucleic acid deglycase DJ-1 was built using MODELLER 9.20 using the chain A structure of the peptide methionine sulfoxide reductase from Escherichia coli (PDB ID: 4E08_A) as template. The generated model was validated by using Ramachandran plot, which showed a model of good quality having 93.1% of amino acid residues in the most favoured region. Molecular docking studies also showed lower binding energy for all the compounds. Cinnamic acid exhibited the lowest binding energy of value -6.26 K.cal/mol while interacting with Arg98.



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