QSAR study on inhibition of E. Coli by sulfonamides
Abhilash Thakur, Mamta Thakur, Padmakar V. Khadikar · ARKIVOC · 2006
The paper describes a QSAR study on inhibition of E. Coli by sulfonamides using distance-based topological indices.The sulfonamides discussed consists of 39 derivatives with substitution at 2-, 3-and 4-positions as well as having some di-substitution.Application of multiple linear regression analysis indicated that combination of distance-based topological indices with ad hoc molecular descriptors and indicator parameters yielded statistically significant model for modeling inhibitory activity (log1/C) of E. Coli.Predictive potential of the model is obtained by cross-validation parameters as well as by using a variety of other statistics.The results have indicated that there is no involvement of a positive hydrophobic term (logP) in the inhibition process, suggesting that the binding of the sulfonamides to the active center does not depend on hydrophobic interactions.Final selection of potential sulfonamide is made by molecular modeling.