Parkinson's results from the degeneration of dopamine-producing nerve cells in the brain, specifically in the substantia nigra and the locus coeruleus. It is characterized by muscle rigidity, tremor, a slowing of physical movement (bradykinesia) and, in extreme cases, a loss of physical movement ( akinesia ). Drug designing, one of the hottest topics have found its new pathway to create a history in the field of medical science. The lead compound analysis starts with CADD, assisting to identify and to optimize the right compound. The technique helps in generating a suitable compound specific to the disease; thereby an effective treatment is achieved. Molecular modeling method has been used for modeling a new molecule for Parkinson’s using Carbidopa , a drug that’s already designed. This drug is drawn using hyperchem, and its R group is modified by replacing different functional groups like CL, F, CF2OH, CCL2OH, NH2, CF3, CH2CH3,OH, and I its place and docked by using gold software. The molecules designed as such are optimized using different algorithms and their affinity is checked with protein. The binding free energy of the protein is calculated by performing docking process. The molecule with minimum binding energy will have the maximum binding affinity. The binding free energy is calculated by the formula Z = Sum of the energy of optimized ligand devoid of solvation parameters and the energy of the protein - ligand optimization. The binding free energy of the designed molecules is obtained by eliminating the energy of the main molecule i.e. Carbidopa. From the results obtained it’s clear that ligand 10 & 5 (-5.63 & -2.10.) for Parkinson's have the maximum binding affinity. So these molecules are determined as the best lead molecules targeting computationally.
