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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; in revised form: 1 April 2009 / Accepted: 2 April 2009 / Published: 7 April 2009
Abstract: 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.
Keywords: N-aryl derivatives; Alzheimer’s disease; Genetic Function Approximation; QSAR
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Solomon, K.A.; Sundararajan, S.; Abirami, V. QSAR Studies on N-aryl Derivative Activity Towards Alzheimer’s Disease. Molecules 2009, 14, 1448-1455.
Solomon KA, Sundararajan S, Abirami V. QSAR Studies on N-aryl Derivative Activity Towards Alzheimer’s Disease. Molecules. 2009; 14(4):1448-1455.
Solomon, Kamalakaran Anand; Sundararajan, Srinivasan; Abirami, Veluchamy. 2009. "QSAR Studies on N-aryl Derivative Activity Towards Alzheimer’s Disease." Molecules 14, no. 4: 1448-1455.