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Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents
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...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Scholarly Research Network
2011
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3263725/ https://www.ncbi.nlm.nih.gov/pubmed/22389844 http://dx.doi.org/10.5402/2011/186943 |
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author | Bali, Alka |
author_facet | Bali, Alka |
author_sort | Bali, Alka |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-3263725 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Scholarly Research Network |
record_format | MEDLINE/PubMed |
spelling | pubmed-32637252012-03-02 Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents Bali, Alka ISRN Pharm Research Article 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. International Scholarly Research Network 2011 2011-09-07 /pmc/articles/PMC3263725/ /pubmed/22389844 http://dx.doi.org/10.5402/2011/186943 Text en Copyright © 2011 Alka Bali. https://creativecommons.org/licenses/by/3.0/ 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. |
spellingShingle | Research Article Bali, Alka Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents |
title | Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents |
title_full | Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents |
title_fullStr | Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents |
title_full_unstemmed | Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents |
title_short | Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents |
title_sort | molecular-field-based three-dimensional similarity studies on quinoline-based cns active agents |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3263725/ https://www.ncbi.nlm.nih.gov/pubmed/22389844 http://dx.doi.org/10.5402/2011/186943 |
work_keys_str_mv | AT balialka molecularfieldbasedthreedimensionalsimilaritystudiesonquinolinebasedcnsactiveagents |