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

Padmakar   V.   Khadikar; Omar      Deeb; Amal      Jaber; Jyoti      Singh; Vijay   K.   Agrawal; Shalini      Singh; Meenakshi      Lakhwani

Abstract

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

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Letters in Drug Design & Discovery

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

Volume: 3 Issue: 9

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

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

Abstract: 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.

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Khadikar V. Padmakar, Deeb Omar, Jaber Amal, Singh Jyoti, Agrawal K. Vijay, Singh Shalini and Lakhwani Meenakshi, Development of Quantitative Structure-Activity Relationship for a Set of Carbonic Anhydrase Inhibitors: Use of Quantum and Chemical Descriptors, Letters in Drug Design & Discovery 2006; 3 (9) . https://dx.doi.org/10.2174/157018006778341138