Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitory activity and related parameters.

A novel use of NMR chemical shift of the SO(2)NH(2) protons (in dioxane as solvent) as a molecular descriptor is described for modeling the inhibition constant for benzene sulfonamides against the zinc enzyme carbonic anhydrase (CA, EC 4.2.1.

QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II.

The binding constants (logK) of benzene sulfonamides to human CA-II have been modeled using a large series of distance-based topological indices. The need or otherwise of the hydrophobic parameter (logP) for such topological modeling of logK has been examined critically. In both the cases excellent results have been obtained.

Prediction of lipophilicity of polyacenes using quantitative structure-activity relationships.

Predictive models for the lipophilicity (logP) of first 25 derivatives of polyacenes are reported. The models are derived from distance-based numerical descriptors which encode information about topology of each compounds in the data set. A new PI-type index called Sadhna index and abbreviated as Sd is introduced for the first time, and its relative correlation potential is established using the results obtained from Wiener (W), Szeged (Sz), first-order Randic connectivity (chi), and Padmakar-Ivan indices.

Use of the PI index in predicting toxicity of nitrobenzene derivatives.

The PI Index is a Szeged-like topological index developed very recently. It has useful applications in chemistry which are yet to be investigated thoroughly. Herein, we report quantitative structure-toxicity relationship (QSTR) study using the PI Index.