Molecular Bilateral Symmetry of Natural Products:  Prediction of Selectivity of Dimeric Molecules by Density Functional Theory and Semiempirical Calculations

2004 ◽  
Vol 67 (7) ◽  
pp. 1141-1146 ◽  
Author(s):  
Tatyana Voloshchuk ◽  
Nicola S. Farina ◽  
Orrette R. Wauchope ◽  
Magdalena Kiprowska ◽  
Paul Haberfield ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Natural Products ◽  
Density Functional ◽  
Bilateral Symmetry ◽  
Semiempirical Calculations ◽  
Functional Theory

scholarly journals Molecular Modeling, NOESY NMR, and the Structure of Nicandrenone Isolated from Nicandra Physalodes (Solanaceae)

2009 ◽  
Vol 4 (6) ◽  
pp. 1934578X0900400
Author(s):  
Patrick F. Jonas ◽  
Geoffrey A. Cordell
Keyword(s):  
Density Functional Theory ◽  
Natural Products ◽  
Molecular Modeling ◽  
Density Functional ◽  
Minimum Energy ◽  
Molecular Models ◽  
Functional Theory ◽  
Configuration And Conformation ◽  
Nicandra Physalodes ◽  
Amsterdam Density Functional

The configuration and conformation of nicandrenone, isolated from Nicandra physalodes, are described using molecular modeling and NMR NOESY techniques. Amsterdam Density Functional (ADF) software was used, and the structures were those reduced to minimum energy molecular models, utilizing B3LYP executions and Density Functional Theory (DFT). The first spectral proof that this withanolide has a 22-R configuration is also provided. This method may be adaptable to other natural products.

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