Development of Quantitative Structure-Activity Relationship for the Inhibitors of Human Carbonic Anhydrase II Using Topological Indices and their Combination with Quantum-Theoretical Descriptors

摘要

Mathematical models are developed to find quantitative structure-activity-relationships (QSARs) that correlate chemical structure and inhibition towards human carbonic anhydrase II. A large set of 95 carbonic anhydrase inhibitors with diverse aromatic rings were used for this purpose. Numerical descriptors used being distance- and connectivity- based indices, quantum -theoretical descriptors and Balaban and Balaban type descriptors of molecular structure. After descriptor generation, multiple linear regression analysis was performed to find superior models for prediction. The results have indicated that: (i) models based on topological indices are superior to those based on quantum -theoretical descriptors; (ii) combinations of topological and quantum-theoretical descriptors improves the quality of regression; (iii) in both the cases involvement of Balaban and Balaban type indices is beneficial. The results are described critically based on variety of statistical parameters.