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Indian Journal of Chemistry -Section B (IJC-B) >
IJC-B Vol.49B [2010] >
IJC-B Vol.49B(02) [February 2010] >
| 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 |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Source: | IJC-B Vol.49B(02) [February 2010]
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