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Molecules 2009, 14(4), 1448-1455; doi:10.3390/molecules14041448

QSAR Studies on N-aryl Derivative Activity Towards Alzheimer’s Disease

Department of Bioinformatics, Sri Ramachandra University, No.1.Ramachandra Nagar, Porur, Chennai- 600116, India
Author to whom correspondence should be addressed.
Received: 16 March 2009 / Revised: 1 April 2009 / Accepted: 2 April 2009 / Published: 7 April 2009
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A Quantitative Structure Activity Relationship (QSAR) study has been an attempted on a series of 88 N-aryl derivatives which display varied inhibitory activity towards both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), targets in Alzheimer’s drug discovery. QSAR models were derived for 53 and 61 compounds for each target, respectively, with the aid of genetic function approximation (GFA) technique using topological, molecular shape, electronic and structural descriptors. The predictive ability of the QSAR model was evaluated using a test set of 26 compounds for AChE (r2pred = 0.857), (q2 = 0.803) and 20 compounds for BChE (r2 pred = 0.882), (q2 = 0.857). The QSAR models point out that AlogP98, Wiener, Kappa-1-AM, Dipole-Mag, and CHI-1 are the important descriptors effectively describing the bioactivity of the compounds. View Full-Text
Keywords: N-aryl derivatives; Alzheimer’s disease; Genetic Function Approximation; QSAR N-aryl derivatives; Alzheimer’s disease; Genetic Function Approximation; QSAR

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MDPI and ACS Style

Solomon, K.A.; Sundararajan, S.; Abirami, V. QSAR Studies on N-aryl Derivative Activity Towards Alzheimer’s Disease. Molecules 2009, 14, 1448-1455.

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