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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
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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