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Research Article

Ajmalicine and its Analogues Against AChE and BuChE for the Management of Alzheimer’s Disease: An <i>In-silico</i> Study

[ Vol. 26 , Issue. 37 ]


Shu Liu, Minyan Dang, Yan Lei, Syed S. Ahmad, Mohammad Khalid, Mohammad A. Kamal and Li Chen*   Pages 4808 - 4814 ( 7 )


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 non-cognitive 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.


Alzheimer&#39;s disease, AChE, BuChE, ajmalicine, binding energy, inhibition constant.


Department of Neurology, Tangshan Workers Hospital, Tangshan, Hebei, 063000, Innoscience Research Sdn Bhd, Jalan USJ 25/1, 47650 Subang Jaya, Selangor, Innoscience Research Sdn Bhd, Jalan USJ 25/1, 47650 Subang Jaya, Selangor, Department of Bioengineering, Faculty of Engineering, Integral University, Lucknow, Department of Pharmacognosy, College of Pharmacy, Prince Sattam Bin Abdulaziz University, P.O. Box 173, Al-Kharj 11942, King Fahd Medical Research Center, King Abdulaziz University, P.O. Box 80216, Jeddah 21589, Department of Neurology, Shaanxi Provincial People’s Hospital, 256 friendship west road, BinLin, Xi’an, Shaanxi, 710068

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