QSAR study on topically acting sulfonamides incorporating GABA moieties: a molecular connectivity approach

Bioorg Med Chem Lett. 2006 Apr 1;16(7):2044-51. doi: 10.1016/j.bmcl.2005.08.071. Epub 2006 Feb 2.

Abstract

A quantitative Structure-activity relationship study (QSAR) on a set of carbonic anhydrase (CA, EC 4.2.1.1) inhibitors is reported using first-order valence connectivity index ((1)chi(v)). The inhibitory activity against three isozymes CAI, CAII (cystolic forms), and CAIV (membrane bound form), some of which are involved in important physiological processes, were considered for this purpose. All the three activities were excellently modeled by (1)chi(v) in multi-parametric regression containing indicator parameters. The results are critically discussed on the basis of various regression parameters.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbonic Anhydrase Inhibitors / chemistry
  • Carbonic Anhydrase Inhibitors / pharmacology
  • Quantitative Structure-Activity Relationship
  • Sulfonamides / chemistry*
  • Sulfonamides / pharmacology*
  • gamma-Aminobutyric Acid / chemistry*

Substances

  • Carbonic Anhydrase Inhibitors
  • Sulfonamides
  • gamma-Aminobutyric Acid