Quantum Chemical Investigation, Drug-Likeness and Molecular Docking Studies on Galangin as Alpha-Synuclein Regulator for the Treatment of Parkinson's Disease

Globally the leading source of disability is neurological disorder. The chronic, complex and rapidly progressive neurological disorder in the world is Parkinson's disease (PD). PD is an age based neurodegenerative disorder. According to previous report the number of people with Parkinson's disease has doubled from 1995 to 2015, to above 6 million. The protein alpha-synuclein has been strongly associated with the pathogenesis of Parkinson's disease. alpha-synuclein plays a neuropathological role in the dysfunction of dopamine neurons in Parkinson's disease. Here, we designed a structure-based drug galangin as an effective alpha-synuclein regulator, naturally occurring flavonoid, plants and traditional Chinese medicines. The present study was aimed to analyze the quantum chemical with the basis set of B3YLP/6-311 + + G (d,p) and molecular docking studies to find the binding efficiency of target protein and ligand molecule and determine the physiochemical and ADMET properties of galangin. Density function theory revealed the structural geometry, vibrational spectrum and the stability and reactivity of the lead molecule galangin. Molecular Docking score reveals that galangin showed a good binding efficiency of -9.4 kcal/mol at the active site of alpha-synuclein and RC plot analysis showed that the interacted protein and ligand had a stable-linkage, which suggests galangin a potential candidate for further development of drug in-vitro and in-vivo against Parkinson's disease.

Automated summary

Neurological disorders are the leading cause of disability worldwide, with Parkinson's disease being the most prevalent and rapidly progressive. This study explores the use of galangin, a naturally occurring flavonoid, as a potential drug for Parkinson's disease treatment through quantum chemical and molecular docking analyses.