QSAR studies on 1,2-dithiole-3-thiones: modeling of lipophilicity, quinone reductase specific activity, and production of growth hormone.

Studies on modeling of lipophilicity (logP) quinone reductase specific activity (logCDQR) and production of growth hormone (logCDGH) of 1,2-dithiole-3-thiones have been carried out using distance-based topological indices. The regression analysis of the data has shown that the set of compounds exhibit 'familial' relationships in that excellent results are obtained by dividing the data set into two or more classes (families).

Topological modeling of lipophilicity, diuretic activity, and carbonic inhibition activity of benzene sulfonamides: a molecular connectivity approach.

A large series of distance-based topological indices has been used for modeling lipophilicity, diuretic activity, and carbonic anhydrase inhibition activity of a library of simple substituted benzene sulfonamides. The results have shown that the topological approach used is quite useful for modeling carbonic anhydrase inhibition and the use of molecular connectivity is the best for this purpose. Excellent results are obtained in multiparametric regressions.

Topological estimation of electronic absorption bands of arene absorption spectra as a tool for modeling their toxicity and environmental pollution.

A novel application of distance-based topological indices : Wiener (W)-, Szeged (Sz)-, Padmakar-Ivan (PI)-, and Sadhana (Sd)-indices in modeling electronic absorption bands of arene absorption spectra has been described. It is demonstrated that all these indices correlate linearly with the logarithm of beta and para electronic absorption bands in several series of arene systems. The results have shown that our methodology is best suited for the estimation--lnlambda(beta), while comparatively less significant results are obtained in case of the estimation of lnlambda(p).

Carbonic anhydrase inhibitors: the first QSAR study on inhibition of tumor-associated isoenzyme IX with aromatic and heterocyclic sulfonamides.

QSAR study on the tumor-associated transmembrane carbonic anhydrase IX (CA IX) isoenzyme has been made using a large pool of distance-based topological indices : W, Sz, PI (0)chi, (1)chi, (2)chi,(0)chi(v), (1)chi(v), (2)chi(v). A combined set of 32 aromatic and heterocyclic compounds, including the six clinically used derivatives: acetazolamide, methazolamide, ethoxyzolamide, dichlorophenamide, dorzolamide, and brinzolamide are used for this purpose. The results have shown that the inhibition of the tumor-associated isoenzyme IX with aromatic and heterocyclic sulfonamides can be modeled excellently in multiparametric regression after introduction of indicator parameters.

QSAR study on CA inhibitory activity of disulfonamides: effect of halogen substitution.

The paper deals with quantitative structure-activity relationship (QSAR) study on CA inhibitory activity (logIC(50)) of disulfonamides using a large series of distance-based topological indices. The study discusses effect due to halogen-substitution nearer (o-position) to -SO(2)NH(2) groups. The results have shown that halogen substitution at R(3) has pronounced effect on the inhibitory activity.

QSAR study on (13)C NMR chemical shifts on carbinol carbon atoms.

QSAR calculations of (13)C NMR chemical shifts (ppm, TMS=0) on carbinol carbon atoms have been attempted using a large set of distance based topological indices: Wiener (W)-, Szeged (Sz)-, PI (Padmakar-Ivan) and Connectivity ((m)chi, (m)chi(v)) indices. The regression analysis has shown that excellent results are obtained in multiparametric regression. The predictive power of the proposed models are discussed using cross-validated parameters.

QSAR study on tadpole narcosis using PI index: a case of heterogenous set of compounds.

QSAR Study on Tadpole narcosis of heterogenous set of compounds has been carried out using a large set of distance-based topological indices, including logP as molecular descriptors. Excellent results are obtained in biparametric regression models. It was found that PI index, is superior to (0)chi,(2)chi and logP indices for modeling Tadpole narcosis.