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Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons: A QSAR Investigation
Author(s) -
Singh Jyoti,
Singh Shalini,
Shaik Basheerulla,
Deeb Omar,
Sohani Neena,
Agrawal Vijay K.,
Khadikar Padmakar V.
Publication year - 2008
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2008.00629.x
Subject(s) - quantitative structure–activity relationship , topological index , molecular descriptor , biological system , chemistry , computational chemistry , stereochemistry , biology
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.