Document Detail

QSAR studies on the activation of the human carbonic anhydrase cytosolic isoforms I and II and secretory isozyme VI with amino acids and amines.
MedLine Citation:
PMID:  17689086     Owner:  NLM     Status:  MEDLINE    
The first QSAR study on the activation of the human secretory isoform of the metalloenzyme carbonic anhydrase (CA, EC, CA VI, with a series of amines and amino acids is reported. A large set of topological indices have been used to obtain several tri-/tetra-parametric models. We compared the CA VI activating QSAR models with those calculated for activation of the cytosolic human isozymes hCA I and hCA II. In addition, the effect of D- and L-amino acids as activators of hCA I, hCA II and of hCA VI as compared to those of structurally related biogenic amines was investigated for obtaining statistically significant and predictive QSAR equations. The obtained models are discussed using a variety of statistical parameters. The best models were obtained for hCA II activation, followed by hCA I, whereas the QSAR models for the activation of hCA VI were statistically weaker.
Jyoti Singh; Basheerulla Shaik; Shalini Singh; Sarla Sikhima; Vijay K Agrawal; Padmakar V Khadikar; Claudiu T Supuran
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2007-07-25
Journal Detail:
Title:  Bioorganic & medicinal chemistry     Volume:  15     ISSN:  0968-0896     ISO Abbreviation:  Bioorg. Med. Chem.     Publication Date:  2007 Oct 
Date Detail:
Created Date:  2007-08-28     Completed Date:  2007-12-06     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9413298     Medline TA:  Bioorg Med Chem     Country:  England    
Other Details:
Languages:  eng     Pagination:  6501-9     Citation Subset:  IM    
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India.
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MeSH Terms
Amines / chemical synthesis,  chemistry*,  pharmacology*
Amino Acids / chemical synthesis,  chemistry*,  pharmacology*
Carbonic Anhydrases / metabolism*,  secretion
Cytosol / enzymology*
Enzyme Activation / drug effects
Isoenzymes / metabolism,  secretion
Models, Biological
Molecular Structure
Quantitative Structure-Activity Relationship*
Reg. No./Substance:
0/Amines; 0/Amino Acids; 0/Isoenzymes; EC Anhydrases

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