Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons: A QSAR Investigation
| Autor: | Jyoti Singh, Omar Deeb, Basheerulla Shaik, Padmakar V. Khadikar, Shalini Singh, Neena Sohani, Vijay K. Agrawal |
|---|---|
| Rok vydání: | 2008 |
| Předmět: |
Pharmacology
Quantitative structure–activity relationship Nitrates Mutagenicity Tests Chemistry Organic Chemistry Statistical parameter Quantitative Structure-Activity Relationship Regression analysis Wiener index Biochemistry Molecular descriptor Drug Discovery Molecular Medicine Organic chemistry Polycyclic Compounds Polycyclic Hydrocarbons Biological system |
| Zdroj: | Chemical Biology & Drug Design. 71:230-243 |
| ISSN: | 1747-0285 1747-0277 |
| DOI: | 10.1111/j.1747-0285.2008.00629.x |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|