title: QSAR studies on the activation of the human carbonic anhydrase cytosolic isoforms I and II and secretory isozyme VI with amino acids and amines.
abstract: 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.
authors: QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India. jyoti_singh07@rediffmail.com
authors: Jyoti
authors: J
authors: Singh
authors: Basheerulla
authors: B
authors: Shaik
authors: Shalini
authors: S
authors: Singh
authors: Sarla
authors: S
authors: Sikhima
authors: Vijay K
authors: VK
authors: Agrawal
authors: Padmakar V
authors: PV
authors: Khadikar
authors: Claudiu T
authors: CT
authors: Supuran
mesh_terms: 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
chemical_list: D000588:Amines; D000596:Amino Acids; D007527:Isoenzymes; D002256:Carbonic Anhydrases