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ISRN Pharmaceutics
Volume 2011 (2011), Article ID 186943, 5 pages
http://dx.doi.org/10.5402/2011/186943
Research Article

Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents

University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh 160014, India

Received 9 June 2011; Accepted 6 July 2011

Academic Editors: B. Nigovic, R. Veerasamy, and C. Zacharis

Copyright © 2011 Alka Bali. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

A series of quinoline-based agents with CNS activity have been analyzed for their three-dimensional similarity with respect to a set of standard atypical antipsychotics. The method aligns the molecules based on their molecular fields represented as local extrema of electrostatic, van der Waals, and hydrophobic potentials of the molecule termed “field points.” The compounds in the series were found to demonstrate relatively lesser 3D similarity to the dibenzodiazepine derivative clozapine. Similarity values were higher with respect to extended chain compounds ketanserin, ziprasidone, and risperidone. The results obtained were found to agree with the physicochemical similarity of the compounds reported earlier.