Portal de Periódicos da CAPES

Electronic-Topological Investigation of theStructure - Acetylcholinesterase Inhibitor Activity Relationship in the Series of N-Benzylpiperidine Derivatives

2001; Wiley; Volume: 20; Issue: 1 Linguagem: Inglês

10.1002/1521-3838(200105)20

1521-3838

А. С. Димогло, N. Shvets, Igor V. Tetko, David J. Livingstone,

Molecular spectroscopy and chirality

Quantitative Structure-Activity RelationshipsVolume 20, Issue 1 p. 31-45 Research Article Electronic-Topological Investigation of theStructure – Acetylcholinesterase Inhibitor Activity Relationship in the Series of N-Benzylpiperidine Derivatives A.S. Dimoglo, A.S. Dimoglo [email protected] Institute of Chemistry, Academy of Sciences, Kishinev, Moldova, MD-2028Search for more papers by this authorN.M. Shvets, N.M. Shvets Institute of Chemistry, Academy of Sciences, Kishinev, Moldova, MD-2028 Institute of Technology, Gebze/Kocaeli, PK-141, 41400, TurkeySearch for more papers by this authorI.V. Tetko, I.V. Tetko Institut de Physiologie, Rue du Bugnon 7, CH-1005 Lausanne, Switzerland and Institute of Bioorganic and Petroleum Chemistry, Murmanskaya 1, Kyiv, UA-02094, UkraineSearch for more papers by this authorD.J. Livingstone, D.J. Livingstone ChemQuest, Delamere House, 1, Royal Crescent, Sandown, Isle of Wight, PO36 8LZ and Centre for Molecular Design, University of Portsmouth, Portsmouth, Hants, PO1 2EG, UKSearch for more papers by this author A.S. Dimoglo, A.S. Dimoglo [email protected] Institute of Chemistry, Academy of Sciences, Kishinev, Moldova, MD-2028Search for more papers by this authorN.M. Shvets, N.M. Shvets Institute of Chemistry, Academy of Sciences, Kishinev, Moldova, MD-2028 Institute of Technology, Gebze/Kocaeli, PK-141, 41400, TurkeySearch for more papers by this authorI.V. Tetko, I.V. Tetko Institut de Physiologie, Rue du Bugnon 7, CH-1005 Lausanne, Switzerland and Institute of Bioorganic and Petroleum Chemistry, Murmanskaya 1, Kyiv, UA-02094, UkraineSearch for more papers by this authorD.J. Livingstone, D.J. Livingstone ChemQuest, Delamere House, 1, Royal Crescent, Sandown, Isle of Wight, PO36 8LZ and Centre for Molecular Design, University of Portsmouth, Portsmouth, Hants, PO1 2EG, UKSearch for more papers by this author First published: 16 May 2001 https://doi.org/10.1002/1521-3838(200105)20:1 3.0.CO;2-SCitations: 18AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Abstract "Structure – acetylcholinesterase (AChE) inhibitor activity" relationship studies have been performed for three series of N-benzylpiperidine derivatives using the Electronic-Topological Method (ETM) which is a structural approach designed for the investigation of structure-property relationships. Biological activities of the compounds belonging to three different series have been measured on mouse, human and Torpedo californica AChE. Molecular fragments that are only specific for active compounds ("activity features") were found for each of these series. In a similar way, "breaks of activity" (i.e. molecular fragments that are typical of inactive compounds and cannot be a part of an active compound) were calculated by applying the ETM. Requirements necessary for a compound to be active are formulated; they are the result of a detailed analysis of all compounds under study. The analysis shows that any violation of these requirements for a molecule decreases considerably or even provokes a complete loss of its activity. A comparative study of the activity features found relative to three different AChE has also been performed. Citing Literature Volume20, Issue1May 2001Pages 31-45 RelatedInformation