Docking Studies on Ache and Tau Proteins with Marine Bioactive Compound Squalene, A New Approach to Design Anti-Alzheimer’s Drug Targets

Natural bioactive compounds of Marine origin have attracted the attention of many biologists and chemists in the world over for thelast five decades because it has proven to be a rich source of structurally diverse and complex compounds exhibiting numerousinteresting biological functions. At present, many research findings have provided insight into biological activities of marine naturalcompounds such as antioxidant- and anti-cholinesterase activity and neuroprotective effects on neurodegenerative diseases, viz.Alzheimer’s and Parkinson’s. The main pathological hallmarks of AD is the formation senile plaques, neurofibrillary tangles and themost incredible physiological and biochemical changes are reduction in acetylcholine (ACh) levels in the hippocampus and cortex ofthe brain and loss of memory, decaying language etc. Present study is focused on to enhance the acetylcholine levels andsubsequently to prevent the formation of Senile Plaques and Neuro Fibrillary Tangles in tau protein responsible for Alzheimer’sdisease by using natural bioactive compound Squalene. Computational Biology and Bio-informatics have the potential not only tospeed up the drug discovery process but reduces the costs. Further, they also change the way drugs are designed by using DockingTechniques employed to dock a set of marine bioactive compounds within the active site region of 1B41 & 2V17 by using Auto Dockvina. The docking simulation clearly predicted the interaction and highest binding energy docking scores against Squalene, analogueswere retrieved from ZINC database i.e. ZINC 0118 (-8.9) and ZINC 0142 (-8.3) for 4B05 & 2V17 enzymes respectively. Further, weStudied visualization aspects in PyMol and also satisfied the biological activity predictions like OSIRIS, Molinspiration and PASSPrediction results by inhibiting the activity of Tau and Acetyl Cholinesterase receptors in AD.