Complex Structural Information Integration: Inhibitor Activity on Carbonic Anhydrase II of Substituted Disulfonamides

Abstract

The inhibition activity on carbonic anhydrase II of forty substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazoline-disulfonamides has been studies using a molecular descriptor family on structure-activity relationship approach. The approach use the structure information of substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazoline-disulfonamides for generating and calculating the molecular descriptors family. Computed molecular descriptors entered into a multiple linear regression analysis and the models with greater performance in modeling of inhibition activity on carbonic anhydrase II are analyzed. The analysis of the models was performed through correlation coefficients, squared correlation coefficients, and regressions parameters. The predictivity of the models was evaluated by cross-validation leave-one-out and training versus test (starting with 50% and up to 25% of compounds in training sets) analysis. The comparison between bi- and four-varied models was performed through a correlated correlation analysis and the comparison between the best performing models and previous reported models by Fisher Z test. The four-varied model allows acquiring some knowledge about the relationships between complex structural information of substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazoline-disulfonamides and theirs inhibition activity on carbonic anhydrase II.