Background: Alzheimer's disease (AD) is the most well-known reason for disability in persons aged
greater than 65 years worldwide. AD influences the part of the brain that controls cognitive and noncognitive functions.
Objective: The study focuses on the screening of natural compounds for the inhibition of AChE and
BuChE using a computational methodology.
Methods: We performed a docking-based virtual screening utilizing the 3D structure of AChE and BuChE
to search for potential inhibitors for AD. In this work, a screened inhibitor Ajmalicine similarity search
was carried out against a natural products database (Super Natural II). Lipinski rule of five was carried
out and docking studies were performed between ligands and enzyme using ‘Autodock4.2’.
Results: Two phytochemical compounds SN00288228 and SN00226692 were predicted for the inhibition
of AChE and BuChE, respectively. The docking results revealed Ajmalicine, a prominent natural
alkaloid, showing promising inhibitory potential against AChE and BuChE with the binding energy of -
9.02 and -8.89 kcal/mole respectively. However, SN00288228- AChE, and SN00226692-BuChE were
found to have binding energy -9.88 and -9.54 kcal/mole, respectively. These selected phytochemical
compounds showed better interactions in comparison to Ajmalicine with the target molecule.
Conclusion: The current study verifies that SN00288228 and SN00226692 are more capable inhibitors of
human AChE and BuChE as compared to Ajmalicine with reference to ΔG values.