In this review we describe various applications of Szeged (Sz) index for modeling physicochemical properties as well as physiological activities of organic compounds acting as drugs or possess pharmacological activity.Keywords: Szeged index, physicochemical properties, biological activity, drug design, QSPR, QSAR, QSTR, multiple regression analysis. # On the eve of 70 th birthday of both Prof. Padmakar V. Khadikar and his wife Mrs. Kusum Khadikar.
The Padmakar-Ivan (PI) index of a graph G is defined as PI (G) = Σ [n eu (e|G)+n ev (e|G)], where for edge e= (u,v) are n eu (e/G) is the number of edges of G lying closer to u than v, n ev (e/G) is the number of edges of G lying closer to v than u and summation goes over all edges of G. the PI index is a Wiener-Szeged-Like topological index developed very recently. In this paper we describe a method of computing PI index of benzenoid hydrocarbons (H) using orthogonal cuts. The method requires the finding of number of edges in the orthogonal cuts in a benzenoid system (H) and the edge number of H -a task significantly simpler than the calculation of PI index directly from its definition.
AbstractThe Padmakar-Ivan (PI) index of a graph G is defined as PI (G) = Σ [n eu (e|G)+n ev (e|G)], where for edge e=(u,v) are n eu (e|G) the number of edges of G lying closer to u than v, and n ev (e|G) is the number of edges of G lying closer to v than u and summation goes over all edges of G. The PI index is a Wiener-Szeged-like topological index developed very recently. In this paper we describe a method of computing PI index of benzenoid hydrocarbons (H) using orthogonal cuts. The method requires the finding of number of edges in the orthogonal cuts in a benzenoid system (H) and the edge number of H -a task significantly simpler than the calculation of PI index directly from its definition.
Quantitative structure-activity relationship studies were performed to describe and predict the mutagenic activity of a set of 48 nitrated polycyclic aromatic hydrocarbons. From a larger pool of molecular descriptors (topological indices) we arrived at much a smaller set consisting of three correlating parameters. Such a variable selection is made using ncss software in that successive regressions were attempted using maximum-R(2) method. The results are critically discussed using a variety of statistical parameters. Our results have shown that connectivity and shape type indices together with the distance-based Wiener index (W) play a dominating role in modelling of mutagenicity (logTA100). The predictive ability of the models is discussed on the basis of cross-validated parameters.
Comparative quantitative structure-activity relationship studies on para-substituted aromatic sulphonamides carbonic anhydrase II (CAII) inhibitors are reported in this paper. The study is made utilizing (i) information indices along; (ii) distance-based and connectivity indices and (iii) combination of information, distance-based and connectivity type topological indices. The study has shown that distance-based and connectivity type indices are superior for modelling, monitoring and estimating CAII inhibition. The results are critically discussed using a variety of statistical parameters. Our results show that starting from the mono-parametric regression itself, our results are superior: Furthermore, our methodology allowed carrying out much higher-parametric regressions, yielding a nine-parametric model with R2 as high as 0.8375. The eight-parametric regression, gave R2= 0.8343. As there is not much difference, we have considered the eight-parametric regression the best.
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