QSAR study using topological indices for inhibition of carbonic anhydrase II by sulfanilamides and Schiff bases.
A QSAR study of two sets of carbonic anhydrase inhibitors is presented using a variety of molecular descriptors including topological indices. The first set consists of 29 benzenesulphonamides, and the second set includes 35 sulphanilamide Schiff bases. Two regression methodologies have been used involving ridge regression and the CODESSA program, and their results are compared with those of previous QSAR studies. Good correlations were found for the former set, and less satisfactory results for the latter set when the number of molecular descriptors is kept below five.
Balaban
Alexandru T
AT
Texas A&M University at Galveston, Galveston, TX, USA. balabana@tamug.edu
Basak
Subhash C
SC
Beteringhe
Adrian
A
Mills
Denise
D
Supuran
Claudiu T
CT
D000818:Animals; D024402:Carbonic Anhydrase II / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D006801:Humans; D015233:Models, Statistical; D010100:Oxygen; D020033:Protein Isoforms; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D012545:Schiff Bases / Q000737:chemistry*; D012984:Software; D000077145:Sulfanilamide; D013424:Sulfanilamides / Q000494:pharmacology*; D013449:Sulfonamides / Q000737:chemistry; D000096926:Benzenesulfonamides
D024402:Carbonic Anhydrase II; D010100:Oxygen; D020033:Protein Isoforms; D012545:Schiff Bases; D000077145:Sulfanilamide; D013424:Sulfanilamides; D013449:Sulfonamides; D000096926:Benzenesulfonamides