STRUCTURE-BASED DRUG DESIGN FOR PARKINSON'S DISEASE: MOLECULAR DOCKING ANALYSIS OF NOVEL COMPOUNDS

Abstract

Parkinson's disease is a progressive neurodegenerative condition characterized by dopaminergic neuron destruction and misfolded proteins. Current treatments focus on motor symptoms, but do not target neuronal degeneration. Recent studies suggest a connection between lipid metabolism and neurodegenerative disorders. Targets include monoamine oxidase-B, alpha-synuclein, dopamine receptors, and ApoA-I. Plant-derived molecules, including flavonoids and polyphenols, have potential for drug discovery and therapeutic development. In this study, 12 phytoconstituents were docked against different proteins, and their binding affinities, types, and active amino acid residues were analyzed. The top three compounds with the lowest binding energy were identified. The study examined ten phytoconstituents and two medications for their pharmacokinetics, drug-likeness, and toxicity profiles. It predicted inhibitory effects on Parkinson's disease using in silico approaches. All 12 substances adhered to Lipinski's rule of five for oral availability. The study compared natural and synthetic PD adjuvant drugs, finding natural substances with higher binding energies than current market medications.