A Combined Molecular Docking Analysis of The Phytochemicals of Ginkgo biloba against The Parkin Protein Target (Autoinhibited Parkin Catalytic Domain)

Anjali Jaiswal

Abstract

This study's goal is to evaluate the specific therapeutic targets for Parkinson's disease (PDB ID: 4BM9) using molecular docking simulation and ADME analysis against bilobalide, quercetin, ginkgolide B, and protocatechuic acid (3,4-Dihydroxybenzoic acid). The Protein Data Base was used to extract theprotein's three-dimensional structure, and the PubChem database was used to retrieve the ligands. Using Auto-Dock Tools-1.5.7, a molecular docking simulation of the compounds was carried out. Since none of the compounds in the current study violated the Lipinski filter's and ADME parameters duringthe drug-likeness analysis conducted utilising the Swiss-Adme web server, they are notable agents for bio-activities. The findings indicate that the substances (Bilobalide, Quercetin, Ginkgolide B, and protocatechuic acid) may one day be used to treat Parkinson's disease. To validate the findings of thisin silico study and to analyse the processes of what they do and other pharmacological effects, experimental studies and clinical evaluations are advised. These substances' scaffolds can also be modified to improve the minor drawbacks and have superior qualities as potential CNS medication leadcandidates.