Soni Love Kumar, Kaskhedikar Satish G
CADD Laboratory, Department of Pharmacy, Shri G. S. Institute of Technology & Science, Indore, India.
Arch Pharm (Weinheim). 2006 Jun;339(6):327-31. doi: 10.1002/ardp.200500015.
A Quantitative Structure-Activity Relationship (QSAR) study based on Fujita-Ban and classical Hansch approach was performed on 2,4-dioxo-5-(naphth-2-ylmethylene)-3-thiazolidinyl acetic acids and 2-thioxo analogues to gain structural insight into the binding mode of the molecules to the aldose-reductase enzyme. First, the Fujita-Ban approach has been followed, which revealed the highest activity contribution for 2-thioxo analogues of 3-thiazolidinyl acetic acids as compared to 2,4-dioxo analogues. Further, the Hansch approach confirms that 2-thioxo-4-oxo-3-thiazolidinyl acetic acids are conducive to aldose-reductase inhibitory activity. The hydrophobic properties of the various substituents have been found to play major roles in the binding of these compounds with the receptor.
基于藤田-班方法和经典汉斯方法开展了一项定量构效关系（QSAR）研究，对象为2,4-二氧代-5-（萘-2-基亚甲基）-3-噻唑烷乙酸及其2-硫代类似物，以深入了解这些分子与醛糖还原酶的结合模式。首先，采用了藤田-班方法，结果显示，与2,4-二氧代类似物相比，3-噻唑烷乙酸的2-硫代类似物具有最高的活性贡献。此外，汉斯方法证实，2-硫代-4-氧代-3-噻唑烷乙酸有利于醛糖还原酶抑制活性。已发现各种取代基的疏水性质在这些化合物与受体的结合中起主要作用。
