title: Study on supramolecular complexing ability vis-à-vis estimation of pKa of substituted sulfonamides: dominating role of Balaban index (J).
abstract: The supramolecular complexing ability vis-à-vis pKa estimation of a large series of 43 sulfonamides was made using a series of molecular descriptors including topological indices. The set of topological indices chosen also contains Balaban (J) and a variety of Balaban type indices: J, Jz, Jm, Jv, Jc, and Jp. The results have shown that the most discriminating Balaban index (J) in multi-parametric regression analysis combined with indicator parameters yields excellent models and also establishes the superiority of the J index over other Balaban type indices. The statistics is improved when one of the indicator parameters is replaced by molar volume (MV). The results are discussed critically using a variety of statistics.
authors.affiliation: Texas A&M University at Galveston, 5007 Avenue U, Galveston, TX 77551, USA.
authors.forename: Alexandru T
authors.initials: AT
authors.lastname: Balaban
authors.forename: Padmakar V
authors.initials: PV
authors.lastname: Khadikar
authors.forename: Claudiu T
authors.initials: CT
authors.lastname: Supuran
authors.forename: Abhilash
authors.initials: A
authors.lastname: Thakur
authors.forename: Mamta
authors.initials: M
authors.lastname: Thakur
mesh_terms: D046911:Macromolecular Substances / Q000737:chemistry; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry*
chemical_list: D046911:Macromolecular Substances; D013449:Sulfonamides