AN APPROACH TO TARGET ALZHEIMER'S DISEASE THROUGH MOLECULAR DOCKING

Abstract

Alzheimer's disease is described as a nervous system illness that worsens with time. In the world's increasing aging people, it is the most common cause of dementia. The increasing number of Alzheimer’s disease cases poses a massive load on families or communities. Despite different attempts to study more about the genesis of Alzheimer's disease, little progress has been made till now. And for the detection and prognosis of Alzheimer’s disease, circulatory miRNAs are the most specific favorable prospects in the search for simply attainable and non-invasive biomarkers. Few of them have been recognized as AD-specific miRNAs, and their targets appear to be involved in pathophysiological processes that underpin AD. And now the currently available drugs are very limited for the effective therapy of Alzheimer’s disease thus the discovery of new & effective therapeutics is required for AD. Recent computational endeavors to predict novel and effective drugs and targets are reliable and less time-consuming. In computer-assisted drug design, molecular docking is an important technology. PB-DOCK online site gives the detailed docking result and confers how the ligands make a bond with the specific target, which is invaluable in lead molecule optimization. In CB-DOCK, I have used target protein 1sgz Beta-Secretase from AD, which is collected from RCSC PDB databank in PDB format, and then carried CB-DOCK dockings with the test ligands collected from PubChem in SDF-MDL MOL format then converted into PDB format through Open Bable GUI software, which is freely available on the internet. After that, I proceeded with the docking of the rasagiline, Entacapone, and mirtazapine drugs. Results further indicated that these test ligands bind significantly to the Beta-secretase and may play a role in its inhibition. These ligands have been identified as potential beta-secretase inhibitors and new anti-Alzheimer drugs in this study.