Tawari, Nilesh; Lele, Arundhati; Khambete, Mihir; Degani, Mariam published an article in 2014, the title of the article was Mutagenicity prediction for nitroaromatic compounds using qstr modeling.Category: imidazoles-derivatives And the article contains the following content:
Objective: Nitroarom. compounds are important industrial chems. widely used in the synthesis of many diverse products including drugs, dyes, polymers, pesticides and explosives. However, the mutagenicity associated with nitroarom. compounds is a toxicol. feature which poses great concern. On the other hand, there are successful examples of non-mutagenic nitroarom. mols.; indicating that safer nitroarom. compounds can be developed. In this light the aim of the present work was to predict the mutagenicity of nitroarom. compounds using an atom based QSTR model. Methods: An atom based QSTR model was developed using PHASE. In addition, mols. were studied by complete geometry optimization using DFT at B3LYP/3-21G* level of theory. Results: An atom based QSTR model was generated for prediction of mutagenicity of the compounds Conclusion: The visualization of different properties highlighted key inferences. These include the likelihood of mutagenicity for the mols. with more fused planar hydrophobic rings having hydrogen bond acceptor and electron donating substitutions. Also, all highly mutagenic compounds have two or more neg. potential regions. Specific electronic properties such as HOMO and LUMO indicate that most of the mutagenic mols. are very reactive in nature. The results of this study would be useful as a predictive tool to screen out mutagenic nitroarenes and design safer non-mutagenic nitro compounds The experimental process involved the reaction of 2-Nitro-1H-benzo[d]imidazole(cas: 5709-67-1).Category: imidazoles-derivatives
The Article related to nitroarom compound mutagenicity quant structure toxicity relationship modeling, Pharmacology: Structure-Activity and other aspects.Category: imidazoles-derivatives
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem