Study on supramolecular complexing ability vis-a-vis estimation of pKa of substituted sulfonamides:: Dominating role of Balaban index (J)

被引：37
作者：
Balaban, AT
Khadikar, PV [1 ]
Supuran, CT
Thakur, A
Thakur, M
机构：
[1] Laxmi Fumigat & Pest Control Pvt Ltd, Div Res, Indore 452007, India
[2] Texas A&M Univ, Galveston, TX 77551 USA
[3] Univ Florence, Dipartimento Chim, Lab Chim Bioinorgan, I-50019 Florence, Italy
[4] Rishiraj Inst Technol, Dept Chem, Indore, India
[5] Softvis Coll Biotechnol & Sci, Dept Chem, Indore, India
来源：
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2005年 / 15卷 / 17期
关键词：
QSAR; pK(a); sulfonamide; topological index; molar volume; molar refraction;
D O I：
10.1016/j.bmcl.2005.05.136
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
The supramolecular complexing ability vis-a-vis pK(a) 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, J(z) J(m), J(v), J(c), and J(p). 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. (c) 2005 Published by Elsevier Ltd.
引用
收藏
页码：3966 / 3973
页数：8
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