Three-dimensional common-feature hypotheses for octopamine agonist 2-(arylimino)imidazolidines.
作者： Akinori Hirashima , Masako Morimoto , Eiichi Kuwano , Eiji Taniguchi , Morifusa Eto
DOI: 10.1016/S0968-0896(01)00247-4
关键词:
摘要: Three-dimensional pharmacophore hypotheses were built from a set of 10 octopamine (OA) agonist 2-(Arylimino)imidazolidines (AIIs), 2-(Arylimino)thiazolidines (AITs) and 2-(Arylimino)oxazolidines (AIOs). Among the common-featured models generated by program Catalyst/HipHop, hypothesis including ring aromatic (RA), positive ionizable (PI) three hydrophobic aliphatic (HpAl) features was considered to be important in evaluating OA-agonist activity. Active OA 2,6-Et2 AII mapped well onto all RA, PI HpAl hypothesis. On other hand, less active compounds shown difficult achieve energetically favorable conformation which is found molecules order fit 3-D common-feature models. Taken together, 2,6-Et2-Ph foramidine structures are as agonists. The present studies on agonists demonstrate that sites located molecule seem essential for
elsevier.com
sci-hub.se 参考文章(15)
A. Lewis Farr, Oliver H. Lowry, Rose J. Randall, Nira J. Rosebrough, Protein Measurement with the Folin Phenol Reagent Journal of Biological Chemistry. ,vol. 193, pp. 265- 275 ,(1951)
Andrew Smellie, Scott D. Kahn, Steven L. Teig, Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage Journal of Chemical Information and Computer Sciences. ,vol. 35, pp. 285- 294 ,(1995) , 10.1021/CI00024A018
Akinori Hirashima, Hiroshi Tarui, Morifusa Eto, Synthesis and Octopaminergic-agonist Activity of 2-(Arylimino)thiazolidines, 2-(Aralkylamino)-2-thiazolines, and Related Compounds Bioscience, Biotechnology, and Biochemistry. ,vol. 58, pp. 1206- 1209 ,(1994) , 10.1271/BBB.58.1206
Akinori Hirashima, Canping Pan, Eiichi Kuwano, Eiji Taniguchi, Morifusa Eto, Three-dimensional pharmacophore hypotheses for the locust neuronal octopamine receptor (OAR3). Part 2: agonists. Bioorganic & Medicinal Chemistry. ,vol. 7, pp. 1437- 1443 ,(1999) , 10.1016/S0968-0896(99)00057-7
Jonathan Greene, Scott Kahn, Hamid Savoj, Peter Sprague, Steven Teig, Chemical Function Queries for 3D Database Search Journal of Chemical Information and Computer Sciences. ,vol. 34, pp. 1297- 1308 ,(1994) , 10.1021/CI00022A012
Canping Pan, Akinori Hirashima, Eiichi Kuwano, Morifusa Eto, Three-dimensional pharmacophore hypotheses for the locust neuronal octopamine receptor (OAR3): 1. Antagonists Journal of Molecular Modeling. ,vol. 3, pp. 455- 463 ,(1997) , 10.1007/S008940050063
Akinori Hirashima, Ada Rafaeli, Carina Gileadi, Eiichi Kuwano, Three-dimensional pharmacophore hypotheses of octopamine receptor responsible for the inhibition of sex-pheromone production in Helicoverpa armigera Journal of Molecular Graphics & Modelling. ,vol. 17, pp. 43- 54 ,(1999) , 10.1016/S1093-3263(99)00019-4
James A. Nathanson, Girts Kaugars, A probe for octopamine receptors: synthesis of 2-[(4-azido-2,6-diethylphenyl)imino]imidazolidine and its tritiated derivative, a potent reversible-irreversible activator of octopamine-sensitive adenylate cyclase. Journal of Medicinal Chemistry. ,vol. 32, pp. 1795- 1799 ,(1989) , 10.1021/JM00128A022
Andrew Smellie, Scott D. Kahn, Steven L. Teig, Analysis of Conformational Coverage. 2. Applications of Conformational Models Journal of Chemical Information and Computer Sciences. ,vol. 35, pp. 295- 304 ,(1995) , 10.1021/CI00024A019
Doug Barnum, Jonathan Greene, Andrew Smellie, Peter Sprague, Identification of common functional configurations among molecules. Journal of Chemical Information and Computer Sciences. ,vol. 36, pp. 563- 571 ,(1996) , 10.1021/CI950273R