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Structure-based virtual screening for identification of novel inhibitors against bace1 from selective medicinal plant compounds

Author: 
Thiyagarajan, C., Shanthi, S., Karthikeyan, M. and Thiruneelakandan, G.
Subject Area: 
Life Sciences
Abstract: 

Every Alzheimer’s Disease (AD) is a progressive neurodegenerative disorder, which is characterized by amyloid β peptide deposition in the brain. Amyloid β peptide (Aβ), the major component of amyloid plaques is generated by the sequential processing of a larger protein called the Amyloid Precursor Protein (APP) by β-amyloid cleaving enzyme (BACE-1). Since BACE-1 is an important therapeutic target for AD, we have applied a computer assisted methodology unifying molecular docking studies to identify potent inhibitors against BACE-1 from 9 selective medicinal plants. These 9 selective medicinal plants compounds retrieve from TCM database were docked into the active site of BACE-1. In our present molecular docking studies provided critical information on protein ligand interactions that revealed imminent information on chemical features essential to inhibit BACE-1. There are 16 compounds selected from the selective medicinal plants possess the best scoring function. For further validation induce fit docking studies was performed on 616 compounds which result shows that, from 16 compounds there are five hits compounds have the best binds scores and binding energy compare to native compound from BACE1. Furthermore, these findings strongly suggest that these five lead compounds could serve as building blocks for designing drug like molecules to treat AD.

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