QSAR studies on the activation of the human carbonic anhydrase cytosolic isoforms I and II and secretory isozyme VI with amino acids and amines.
The first QSAR study on the activation of the human secretory isoform of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1), 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.
Singh
Jyoti
J
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India. jyoti_singh07@rediffmail.com
Shaik
Basheerulla
B
Singh
Shalini
S
Sikhima
Sarla
S
Agrawal
Vijay K
VK
Khadikar
Padmakar V
PV
Supuran
Claudiu T
CT
D000588:Amines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D000596:Amino Acids / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D002256:Carbonic Anhydrases / Q000378:metabolism*; D003600:Cytosol / Q000201:enzymology*; D004789:Enzyme Activation / Q000187:drug effects; D006801:Humans; D007527:Isoenzymes / Q000378:metabolism; D008954:Models, Biological; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
D000588:Amines; D000596:Amino Acids; D007527:Isoenzymes; D002256:Carbonic Anhydrases