Please use this identifier to cite or link to this item:
http://nopr.niscair.res.in/handle/123456789/7361
Title: | Structural optimization of new class of selective carbonic anhydrase inhibitors: QSAR approach |
Authors: | Pothen, Blessy Singh, Vineet Kumar, Surendra Tiwari, Meena |
Keywords: | Sulfonamide;carbonic anhydrase;antiglaucoma;anticancer;quantitative structure activity relationship |
Issue Date: | Feb-2010 |
Publisher: | CSIR |
Abstract: | Quantitative structure activity relationship studies have been conducted on a series (24 compounds) of sulfonamide derivatives with selective carbonic anhydrase inhibitory activity using ChemOffice v.8.0 software. The best predictions have been obtained for hCA-II enzyme inhibition activity (Q2 = 0.552, r2 = 0.724) and with hCA-VII enzyme inhibition activity (Q2 = 0.501, r2 = 0.704). Both equations are validated by a test set of compounds and give satisfactory predictive r2 values of 0.434 and 0.608, respectively. The equations selected emphasized the importance of LogP (octanol/water partition coefficient), Highest Occupied Molecular Orbital (HOMO) and Radius of gyration (Rgy) on biological activity i.e.; hydrophobic groups, presence of electron donating groups, size and shape of molecule might be influencing the selective carbonic anhydrase inhibitory activity. |
Page(s): | 224-233 |
URI: | http://hdl.handle.net/123456789/7361 |
ISSN: | 0975-0983(Online); 0376-4699(Print) |
Appears in Collections: | IJC-B Vol.49B(02) [February 2010] |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
IJCB 49B(2) 224-233.pdf | 231.36 kB | Adobe PDF | View/Open |
Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.