Quinquedentate co-ordination of amino-substituted tetraazacycloalkanes to cobalt(III). Part 2. Crystal structures of trans isomers, molecular mechanics calculations and base-hydrolysis kinetics

1992 ◽  
pp. 1643 ◽  
Author(s):  
Trevor W. Hambley ◽  
Geoffrey A. Lawrance ◽  
Manuel Martinez ◽  
Brian W. Skelton ◽  
Allan H. White
Keyword(s):  
Molecular Mechanics ◽  
Crystal Structures ◽  
Base Hydrolysis ◽  
Hydrolysis Kinetics ◽  
Trans Isomers ◽  
Molecular Mechanics Calculations

Structure and Serotonin 5-HT2C Receptor Activity of ortho- and meta-Substituted Phenylpiperazines

1997 ◽  
Vol 53 (6) ◽  
pp. 976-983 ◽  
Author(s):  
M. L. Verdonk ◽  
J. W. Voogd ◽  
J. A. Kanters ◽  
J. Kroon ◽  
R. den Besten ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Crystal Structures ◽  
Phenyl Ring ◽  
Structural Characteristics ◽  
Molecular Mechanics Calculations ◽  
Piperazine Ring ◽  
Energy Profiles ◽  
Nitrogen Bond

The structural characteristics of ortho- and meta-substituted phenylpiperazines have been investigated in order to understand their actions at the serotonin 5-HT2c receptor. The crystal structures of the 4-methylated analogues of two phenylpiperazines that are already known as 5-HT2c ligands, 1-(1-naphthyl)-4-methylpiperazine (1NMP) and 1-[(3-trifluoromethyl)phenyl]-4-methylpiperazine (TFMPMP), and those of two novel 5-HT2c ligands, 1-(2-methoxyphenyl)piperazine (oMPP) and 1-(3-methoxyphenyl)piperazine (mMPP), are determined. Molecular mechanics calculations are performed to calculate the energy profiles of six phenylpiperazines for rotation about the central phenyl–nitrogen bond. The activities of several phenylpiperazines, in combination with their crystal structures and conformational characteristics, lead to the hypothesis that the conformation for which the piperazine ring and the phenyl ring are approximately co-planar should be the 5-HT2c receptor `activating' conformation. This hypothesis is then used to predict the activities of the two novel 5-HT2c ligands oMPP and mMPP. oMPP is predicted to be an antagonist at this receptor, whereas mMPP is predicted to be an agonist. As this prediction was confirmed by in vitro and in vivo tests, the proposed conformation is very likely to be responsible for the activation of the 5-HT2c receptor.

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids

1998 ◽  
Vol 37 (13) ◽  
pp. 3310-3315 ◽  
Author(s):  
Peter Comba ◽  
Karsten Gloe ◽  
Katsutoshi Inoue ◽  
Torsten Krüger ◽  
Holger Stephan ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Selective Extraction ◽  
Molecular Mechanics Calculations
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