Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents. (7th September 2011)

• Record Type: Journal Article
• Authors: Bali, Alka
• Other Names: Nigovic B. Academic Editor.; Veerasamy R. Academic Editor.; Zacharis C. Academic Editor.
• Is Part Of: ISRN pharmaceutics. Volume 2011(2011)
• Publication Date: 2011-09-07
• Subjects: Pharmacy -- Periodicals; Pharmacological Phenomena; Pharmacology; Pharmacy; Electronic journals; Periodical; Periodicals; 615
• DOI: 10.5402/2011/186943
• Languages: English
• ISSNs: 2090-6145

Abstract

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.