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QSAR and Molecular Modeling Studies on a Series of Pyrrolidine Analogs Acting as BACE-1 Inhibitors

[ Vol. 16 , Issue. 7 ]

Author(s):

Richa Arya, Satya Prakash Gupta*, Sarvesh Paliwal, Seema Kesar, Achal Mishra and Yenamandra Subrahmanya Prabhakar   Pages 746 - 760 ( 15 )

Abstract:


Background: β-Site amyloidal precursor protein (APP) cleavage enzyme (BACE-1) is reported as prime cause for progession of Alzheimer’s disease (AD). It is a form of dementia characterized by degeneration of neurones in brain. Therefore, attempts have been made to find potent inhibitors of this enzyme.

Methods: The paper presents an division-based 2D quantitative structure-activity relationship (QSAR) study on a series of BACE-1 inhibitors to analyse the structural features that may be important to increase the potency of the compounds.

Results: The study led to predict some potential leads for the development of potent inhibitors of BACE-1. One of the molecule with pyrrolidine and pyrrolidinone substitutions exhibited drugreceptor interactions comparable with reference drug.

Conclusion: The hydrogen-bond interactions between the molecules and the receptor basically control the BACE-1 inhibition activity of the compounds.

Keywords:

Beta-secretase 1 (BACE-1) inhibitors, beta-site APP cleaving enzyme 1, Quantitative structure-activity relationship, MLR, QSAR, Alzheimer’s disease.

Affiliation:

Department of Pharmacy, Banasthali Vidyapeeth, Rajasthan, Meerut Institute of Engineering and Technology, Meerut, Department of Pharmacy, Banasthali Vidyapeeth, Rajasthan, Department of Pharmacy, Banasthali Vidyapeeth, Rajasthan, Department of Pharmacy, Banasthali Vidyapeeth, Rajasthan, Central Drug Research Institute (CDRI), Lucknow



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