In silico Identification of Novel Potential BACE-1 Inhibitors for Alzheimer’s Disease Treatment: Molecular Docking, Pharmacophore Modeling and Activity and Synthetic Accessibility Predictions

2015 ◽  
Vol 7 (3) ◽  
pp. 217-229 ◽  
Author(s):  
Abraão Pinhiero ◽  
Karina Silva ◽  
Anna Silva ◽  
Francinaldo Braga ◽  
Carlos Silva ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
In Silico ◽  
Pharmacophore Modeling ◽  
Disease Treatment ◽  
Synthetic Accessibility ◽  
In Silico Identification ◽  
Bace 1

Pharmacophore Modeling and Docking Studies to Investigate Potential Leads for the Development of β -Secretase APP Cleavage Enzyme-1 (BACE-1) Inhibitors

2019 ◽  
Vol 16 (7) ◽  
pp. 775-784
Author(s):  
Richa Arya ◽  
Satya Prakash Gupta ◽  
Sarvesh Paliwal ◽  
Swapnil Sharma ◽  
Kirtika Madan ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Medical Condition ◽  
Pharmacophore Model ◽  
Pharmacophore Modeling ◽  
Docking Studies ◽  
Pyridine Derivative ◽  
Cleavage Enzyme ◽  
Bace 1

Background: Alzheimer’s disease is a medical condition with detrimental brain health. It is majorly diagnosed in aging individuals plaque in β) characterized by accumulated Amyloidal beta (A 1 BACE) 1 secretase APP cleavage enzyme βneurological areas. The ) is the target of choice that can be exploited to find drugs against Alzheimer’s disease. Methods: A series of BACE-1 inhibitors with reported binding constant were considered for the development of a feature based pharmacophore model. Results: The good correlation coefficient (r=0.91) and RMSD of 0.93 was observed with 30 compounds in training set. The model was validated internally (r2test=0.76) as well as externally by Fischer validation. The pharmacophore based virtual screening retrieved compounds that were docked and biologically evaluated. Conclusion: The three structurally diverse molecules were tested by in-vitro method. The pyridine derivative with highest fit value (6.9) exhibited IC50 value of 2.70 µM and thus was found to be the most promising lead molecule as BACE-1 inhibitor.

Identification and molecular docking study of fish roe-derived peptides as potent BACE 1, AChE, and BChE inhibitors

2020 ◽  
Vol 11 (7) ◽  
pp. 6643-6651 ◽  
Author(s):  
Zhipeng Yu ◽  
Huizhuo Ji ◽  
Juntong Shen ◽  
Ruotong Kan ◽  
Wenzhu Zhao ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Beta Secretase ◽  
Fish Roe ◽  
Bace 1

Acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and beta-secretase 1 (BACE 1) play vital roles in the development and progression of Alzheimer's disease (AD).

In silico drug repositioning for the treatment of Alzheimer's disease using molecular docking and gene expression data

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 98080-98090 ◽  
Author(s):  
Hongbo Xie ◽  
Haixia Wen ◽  
Mingze Qin ◽  
Jie Xia ◽  
Denan Zhang ◽  
...  
Keyword(s):  
Gene Expression ◽  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Gene Expression Data ◽  
In Silico ◽  
Drug Repositioning ◽  
Expression Data

We provided a computational drug repositioning method for the treatment of Alzheimer's disease.

scholarly journals Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies

2011 ◽  
Vol 12 (Suppl 1) ◽  
pp. S28 ◽  
Author(s):  
Shalini John ◽  
Sundarapandian Thangapandian ◽  
Sugunadevi Sakkiah ◽  
Keun Lee
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Pharmacophore Modeling ◽  
Docking Studies ◽  
Inhibitor Design ◽  
In Silico Screening ◽  
Molecular Docking Studies ◽  
Bace 1
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