The Discovery of Potential Acetyl Cholinesterase Inhibitors: A Combination of Virtual Screening and Molecular Docking Studies

In present scenario there are different terminologies which are used for categorizing the branches of computer aided drug designing like molecular modeling, theoretical chemistry, bioinformatics, computational chemistry, chemo informatics, computational biology, etc fundamental scientific developments in this field has shaped up even before computational sciences emerged as a prominent field in engineering. Alzheimer disease is the most widespread origin of mental turn off, or dementia. But dementia too has various additional causes. The description of this disease for the first time was given by German psychiatrist as well as neuropathologist named Alois Alzheimer in year 1906 and so it was named after him.Rapid memory loss is familiar in public older than 60. The depositions of amyloid are known to be as 'œplaques' and it causes the brain cells to shrivel up and form 'œtangles', which will lead to changes in the brain structure and causes the brain cells to die. Treating medical circumstances which may contribute to perplexity or physical decline eg: anemia or lung disease, cheering social interface to help put off feelings of seclusion and depression, for tumbling misunderstanding normal habitual must be optimistic. Acetylcholinesterase (AChE) plays an significant function in Alzheimer's disease (AD).The extreme action of acetylcholinesterase causes a variety of neuronal troubles predominantly dementia as well as neuronal cell deaths.The tools and methodology which are used in this project are FASTA ,BLAST, Phyre2, Easy Modeller, AutoDock and ADMET. The main tools used are AutoDock for the docking of specific protein and ligands whereas ADMET is used for the toxicity check.The conclusion for this project is that ß amyloid and abnormal tau protein is responsible for this disease and acetyl cholinesterase is a key inhibitor which is used for the treatment of this disease. The drugs used in this project may compensate for the death of cholinergic neurons and offer symptomatic relief by inhibiting acetylcholine turnover as it directly interact with amyloid ß in a manner that increases the deposition of this peptide into insoluble plaques. After homology modeling we will get the final structure of our protein. The docking will be carried out with the best ligand. This drug will be helpful in the treatment of Alzheimer's disease. Anjali Tripathi | Harshita Nigam | Noopur Khare"The Discovery of Potential Acetyl Cholinesterase Inhibitors: A Combination of Virtual Screening and Molecular Docking Studies" Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-2 | Issue-4 , June 2018, URL: http://www.ijtsrd.com/papers/ijtsrd14389.pdf http://www.ijtsrd.com/biological-science/bioinformatics/14389/the-discovery-of-potential-acetyl-cholinesterase-inhibitors-a-combination-of-virtual-screening-and-molecular-docking-studies/anjali-tripathi