Correlation of geometrical features of muscarinic antagonists with activity

Autor:	Barbara J. Oleksyn, M. Ciechanowicz-Rutkowska, Wojciech Nitek, U. Cosentino
Rok vydání:	1996
Předmět:	Chemistry Stereochemistry Organic Chemistry Ring (chemistry) Condensed Matter Physics Biochemistry Analytical Chemistry Inorganic Chemistry Correlation Nitrogen atom Activity classification Muscarinic acetylcholine receptor Aromatic moiety Pharmacophore Physical and Theoretical Chemistry Spectroscopy
Zdroj:	Journal of Molecular Structure: THEOCHEM. 374:53-61
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(96)80063-7
Popis:	Seven muscarinic antagonists have been studied by the molecular-mechanics method; minimum-energy conformations were analyzed in a search for geometric descriptors correlating with their activity. Two pharmacophore descriptors were found to discriminate between the low-energy conformations of the most and least potent antagonists: the distances between the basic nonaromatic nitrogen atom and (1) the mean plane of the aromatic moiety (NPl) and (2) the centre of the aromatic ring system (NP). Analysis by Classification And Regression Trees ( cart ) confirmed the validity of these descriptors for activity classification.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5ca56ea4b2ec87be3b3e0ce7a895ba4 https://doi.org/10.1016/s0166-1280(96)80063-7 Zobrazit plný text záznamu Full Text from ScienceDirect