• V. Sundara Prabha
• S. Beschi Antony Rayan

Alzheimer's disease (AD) is an irreversible neurodegenerative disease caused by the conversion of Acetylcholine (ACh) an organic substance functioning as the neurotransmitter by the enzyme Acetylcholine esterase (AchE). This disease is managed by administering the drugs which inhibit the acetyl choline esterase. However the side effects of these drugs are unavoidable when they used for longer time. Nowadays scientists are looking for natural compounds to cure the disease with minimum side effects. The molecular docking is a method that can predict the most favourable orientation of a molecule (ligand) when interacting with a macromolecular target like an enzyme or protein which form a stable complex. The most important thermodynamic parameter in this method is the binding free energy.In this work, the natural compounds like Quercetin, Luteolin, Kaemperol which are AChE inhibitors were docked against Acetylcholinesterase (PDB ID: 1EVE). Donepezil was used as the reference to compare the binding energy. Docking software iGEMDOCK was used to dock the protein 1EVE with the drug compounds. AChE protein (IEVE) protein was docked with the compounds like Quercetin, Luteolin, Kaemperol and Donepezil using iGEMDOCK software.The analysis of docking score and energy showed that the Donepezil (-120.46) showed the best results than other ligands like luteoline (-111.96), kaemferol(-115.57) and quercetin (-115.85). However the binding energy of all the three natural compounds could be used as the lead compounds their derivatives could be screened for better results.

Alzheimer's disease (AD), Acetylcholinesterase, iGEMDOCK, Quercetin, Luteolin, Kaemperol and Donepezil

"Comparative Molecular docking studies on natural compounds and a commercial drug against Acetylcholinesterase using iGEMDOCK", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 5, page no.455-458, May-2019, Available :http://www.jetir.org/papers/JETIR1905266.pdf

"Comparative Molecular docking studies on natural compounds and a commercial drug against Acetylcholinesterase using iGEMDOCK", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 5, page no. pp455-458, May-2019, Available at : http://www.jetir.org/papers/JETIR1905266.pdf