In silico molecular docking analysis of selected phytoconstituents from Psydrax dicoccos (Gaertn.) against Parkinson’s disease

Abstract

Introduction: Parkinson’s disease is a major neurodegenerative disorder that occurs due to the loss of
dopamine in Substantianigra pars compacta. The disease can be treated by inhibiting α-synuclein protein tramadol cheap,
monoamine oxidase-B (MAO-B), a neurotransmitter (dopamine) pack in the synaptic vesicle, and inflammation.
Material and Methods: Six phytoconstituents were identified from a plant Psydrax dicoccos of the family,
Rubiaceae. Sequesterpenes and coumarins are found in this plant which is a source of neuroprotection. Ligands
were analyzed for docking analysis using Autodock Vina software against the targets (α-synuclein, heat shock
protein-70, matrix metalloprotease-3, synaptic vesicle protein, nitric oxide synthase, cannabinoid receptor type-
2, MAO-B, and Nrf2 [nuclear factor erythroid 2-related factor-2]) of Parkinson’s disease and compared with
standards. Multiple targets were selected due to complexity of Parkinson’s disease. It has a complex structure and
a variety of molecular proteins affects the desired effect of the drug. Docking interactions are identified by Biovia
Discovery Studio Visualizer 2021. In silico pharmacokinetics (ADME) was analyzed by Swiss ADME, ADMET
lab. The effectiveness of the ligands was predicted by Molinspiration studies. Result: The results showed that that
the anti-Parkinson compounds tramadol 100 mg activity was due to their action on multiple targets. Examining all the parameters,
it shows that P. dicoccos has the potential to cure Parkinson’s disease. Conclusion: In this study, it was concluded
that all six ligands scored well compared to those of standards. All ligands exhibited good pharmacokinetics low
solubility, optimal (CaCo2 permeability, volume of distribution, and plasma protein binding), and BBB tolerant .