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Development of Dual Inhibitors against Alzheimer’s Disease Using Fragment-Based QSAR and Molecular Docking
Joint Authors
Goyal, Manisha
Goyal, Sukriti
Dhanjal, Jaspreet Kaur
Hamid, Rabia
Grover, Abhinav
Tyagi, Chetna
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-12
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
Alzheimer’s (AD) is the leading cause of dementia among elderly people.
Considering the complex heterogeneous etiology of AD, there is an urgent need to develop multitargeted drugs for its suppression.
β-amyloid cleavage enzyme (BACE-1) and acetylcholinesterase (AChE), being important for AD progression, have been considered as promising drug targets.
In this study, a robust and highly predictive group-based QSAR (GQSAR) model has been developed based on the descriptors calculated for the fragments of 20 1,4-dihydropyridine (DHP) derivatives.
A large combinatorial library of DHP analogues was created, the activity of each compound was predicted, and the top compounds were analyzed using refined molecular docking.
A detailed interaction analysis was carried out for the top two compounds (EDC and FDC) which showed significant binding affinity for BACE-1 and AChE.
This study paves way for consideration of these lead molecules as prospective drugs for the effective dual inhibition of BACE-1 and AChE.
The GQSAR model provides site-specific clues about the molecules where certain modifications can result in increased biological activity.
This information could be of high value for design and development of multifunctional drugs for combating AD.
American Psychological Association (APA)
Goyal, Manisha& Dhanjal, Jaspreet Kaur& Goyal, Sukriti& Tyagi, Chetna& Hamid, Rabia& Grover, Abhinav. 2014. Development of Dual Inhibitors against Alzheimer’s Disease Using Fragment-Based QSAR and Molecular Docking. BioMed Research International،Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-513134
Modern Language Association (MLA)
Goyal, Manisha…[et al.]. Development of Dual Inhibitors against Alzheimer’s Disease Using Fragment-Based QSAR and Molecular Docking. BioMed Research International No. 2014 (2014), pp.1-12.
https://search.emarefa.net/detail/BIM-513134
American Medical Association (AMA)
Goyal, Manisha& Dhanjal, Jaspreet Kaur& Goyal, Sukriti& Tyagi, Chetna& Hamid, Rabia& Grover, Abhinav. Development of Dual Inhibitors against Alzheimer’s Disease Using Fragment-Based QSAR and Molecular Docking. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-513134
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-513134