Document Detail


Molecular modelling of tumour-promoting and non-promoting diterpene esters and molecular co-ordinates of the potent irritant resiniferatoxin.
MedLine Citation:
PMID:  8221633     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The lowest energy conformer of seventeen diterpenes, representing five different phorbol and daphnane diterpene nuclei, has been generated. TPA possessed the highest minimum free energy of these compounds; all other compounds possessed a lower minimum free energy. Compounds based on the resiniferonol nucleus possessed the lowest minimum free energy (9.4-16.6% of that of TPA). The molecular co-ordinates of the non-promoting but potent irritant resiniferatoxin (Rx) are also reported. These studies may be important in elucidation of the biochemical mechanisms of action of diterpene esters, including an understanding of the interactions of diterpene esters with the phorbol ester binding domain of the protein kinase C isoform family.
Authors:
P C Gordge; A T Evans; W J Ryves; P Sharma; N M Hassan; A Aitken; F J Evans
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Cancer letters     Volume:  73     ISSN:  0304-3835     ISO Abbreviation:  Cancer Lett.     Publication Date:  1993 Sep 
Date Detail:
Created Date:  1993-11-26     Completed Date:  1993-11-26     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  7600053     Medline TA:  Cancer Lett     Country:  IRELAND    
Other Details:
Languages:  eng     Pagination:  77-84     Citation Subset:  IM    
Affiliation:
Department of Pharmacognosy, School of Pharmacy, University of London, UK.
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MeSH Terms
Descriptor/Qualifier:
Carcinogens / chemistry*,  toxicity*
Chemistry, Physical
Computer Simulation
Diterpenes / chemistry*,  toxicity*
Models, Chemical*
Models, Molecular
Molecular Conformation
Phorbol Esters / chemistry,  toxicity
Physicochemical Phenomena
Structure-Activity Relationship
Thermodynamics
Chemical
Reg. No./Substance:
0/Carcinogens; 0/Diterpenes; 0/Phorbol Esters; 57444-62-9/resiniferatoxin

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