Agrawal Vijay K, Singh Jyoti, Khadikar Padmakar V, Supuran Claudiu T
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India.
Bioorg Med Chem Lett. 2006 Apr 1;16(7):2044-51. doi: 10.1016/j.bmcl.2005.08.071. Epub 2006 Feb 2.
A quantitative Structure-activity relationship study (QSAR) on a set of carbonic anhydrase (CA, EC 4.2.1.1) inhibitors is reported using first-order valence connectivity index ((1)chi(v)). The inhibitory activity against three isozymes CAI, CAII (cystolic forms), and CAIV (membrane bound form), some of which are involved in important physiological processes, were considered for this purpose. All the three activities were excellently modeled by (1)chi(v) in multi-parametric regression containing indicator parameters. The results are critically discussed on the basis of various regression parameters.
报道了一项使用一阶价连接性指数（(1)χ(v)）对一组碳酸酐酶（CA，EC 4.2.1.1）抑制剂进行的定量构效关系（QSAR）研究。为此考虑了针对三种同工酶CAI、CAII（胞质形式）和CAIV（膜结合形式）的抑制活性，其中一些同工酶参与重要的生理过程。在包含指示参数的多参数回归中，所有这三种活性都通过(1)χ(v)得到了出色的建模。根据各种回归参数对结果进行了批判性讨论。
