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|Title:||Structural optimization of new class of selective carbonic anhydrase inhibitors: QSAR approach|
quantitative structure activity relationship
|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 (Q<sup>2 </sup>= 0.552, r<sup>2 </sup>= 0.724) and with hCA-VII enzyme inhibition activity (Q<sup>2 </sup>= 0.501, r<sup>2 </sup>= 0.704). Both equations are validated by a test set of compounds and give satisfactory predictive r<sup>2</sup> 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.|
|Appears in Collections:||IJC-B Vol.49B(02) [February 2010]|
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