Background: Since antiquity, humanity has used medicinal plant preparations to cure its
ills, and, as research has progressed, new technologies have enabled more investigations on natural
compounds which originate from plants, fungi, and marine species. The health benefits that these
natural products provide have become a motive for treatment studies of various diseases.
Objective: Among them, the neurodegenerative diseases like Alzheimer's and Parkinson's, a major
age-related neurodegenerative disorder. Studies with natural products for neurodegenerative diseases
(particularly through molecular docking) search for, and then focus on those ligands which offer
effective inhibition of the enzymes monoamine oxidase and acetylcholinesterase.
Method: This review introduces the main concepts involved in docking studies with natural
products: and also in our group, which has conducted a docking study of natural products isolated
from Tetrapterys mucronata for inhibition of acetylcholinesterase.
Results: We observed that compounds 4 and 5 formed more interactions than the theoretical ligand,
but that ligands with greater activity also interacted with residues HIS 381 and GLN 527.
Conclusion: We have reported on our docking study performed with AChE and alkaloids isolated
from the plant Tetrapterys mucronata. Our docking results corroborate the experiments conducted,
and emphasize the positive contribution that these theoretical studies involving natural products
bring to the fight against neurodegenerative diseases.