Letters in Drug Design & Discovery

G. Perry
University of Texas
San Antonio, TX
Email: lddd@benthamscience.org


Development of Quantitative Structure-Activity Relationship for a Set of Carbonic Anhydrase Inhibitors: Use of Quantum and Chemical Descriptors

Author(s): Padmakar V. Khadikar, Omar Deeb, Amal Jaber, Jyoti Singh, Vijay K. Agrawal, Shalini Singh, Meenakshi Lakhwani.


A set of 24 descriptors consisting of quantum and chemical descriptors have been used to model binding constant (logK) of the benzene sulfonamides to human CAII. Simple as well as multiple regression have indicated that MNC (most negative charge) is the most dominating parameter to be used in modeling log K. Excellent results are obtained in multi-parametric regression. The results are critically discussed using a variety of statistics, which indicated that the hydrophobic term (log P) is not essential to yield excellent models.

Keywords: QSAR, Quantum parameter, Hydrophobicity, Regression analysis, Chemical parameter

Order Reprints Order Eprints Rights & PermissionsPrintExport

Article Details

Year: 2006
Page: [622 - 635]
Pages: 14
DOI: 10.2174/157018006778341138
Price: $58