Exploring Selenicereus undatus phytocompounds as neuroprotective agents: A molecular docking and drug-likeness study targeting Parkinson’s disease

Amid the rising prevalence of neurodegenerative diseases alongside global aging, there remains a critical need for effective treatments with reduced adverse effects. Current therapeutic options such as Levodopa and enzyme inhibitors, often lead to adverse impacts, underscoring the necessity of alternative approaches. This study explores the neuroprotective potential of Selenicereus undatus (dragon fruit) compounds in combating Parkinson’s disease through in silico molecular docking and ADMET evaluations. The six selected phytocompounds from S. undatus were docked against Parkinson’s disease-associated proteins, specifically human alpha-synuclein (PDB ID: 3UZA) and the adenosine A2A receptor (PDB ID: 3Q25) to assess binding affinity and interaction stability. The results revealed strong protein-ligand interactions, especially with the amyrin and triamcinolone acetonide, which showed high binding affinities and stability in docking analyses. Key amino acids within the active sites facilitated steric and hydrogen bond interactions, contributing to the compound’s potential efficacy. Based on their superior docking scores, the ADMET properties of these two compounds were further evaluated, revealing favourable physico-chemical characteristics, high gastrointestinal absorption rates and minimal toxicity risks, indicating good druglikeness and bioavailability potential. Additionally, these compounds exhibited a lack of inhibition against cytochrome P450 isoenzymes, suggesting a high likelihood of metabolic stability. This integrative approach highlights the therapeutic potential of S. undatus bioactive compounds as viable candidates for neuroprotective treatments, paving the way for further preclinical investigations specifically targeting neurodegenerative disorders.