| dc.description.abstract | Alzheimer’s disease (AD) is a fatal brain disorder that progressively degenerates brain
cells. It poses a significant burden on healthcare and social care systems. Currently, there
are only five drugs available to treat AD, but their use is limited due to their adverse
effects, toxicity, and limited targets in AD pathology. As a result, finding an effective
compound to fight AD is critical. Antagonizing beta-site APP cleaving enzyme 1 (BACE-1)
and Acetylcholinesterase Enzyme (AchE) has become a novel therapeutic approach. This
study is aimed to uncover potential drug candidates from 8 phytochemicals from Persea
americana (Avocado) to target BACE-1 and AchE through protein-ligand docking using
Autodock vina 1.2.6. 3D structures of the targets were downloaded from RCSB, and the
structures of the phytochemicals were retrieved from the NCBI PubChem database and
then the docking procedure was executed. Receptor-ligand interactions were observed in
BIOVIA-DS and pharmacological properties were analysed using SwissADME webtool.
Naringin showed the lowest binding affinity (-9.7 kcal/mol) against BACE-1 and luteolin
showed the lowest binding affinity (-10.1 kcal/mol) against AchE. With respect to H-bond,
GLN73 and GLY34 were identified as common amino acids of BACE-1 while TYR71,
VAL69 and PHE108 were identified to involve in hydrophobic bonds. Considering H-bond
in AchE, TYR121 and GLU199 were identified in common while TRP84 was identified with
respect to hydrophobic interactions. Luteolin obeys the Lipinski’s rule whereas naringin
does not obey pharmacokinetic properties. Based on the results, luteolin found to be a
promising drug candidate to target both the receptors. In vivo and in vitro research can
be developed based on this research findings. | en_US |
