Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
This work describes QSAR and SAR studies on the reduction of 27 aromatic nitro compounds by xanthine oxidase using both distance-based topological indices and quantum molecular descriptors along with indicator parameters. The application of a multiple linear regression analysis indicated that a combination of distance-based topological indices with the ad hoc molecular descriptors and the indicator parameters yielded a statistically significant model for the activity, log K (the reduction of aromatic nitro compounds by xanthine oxidase). The final selection of a potential aromatic nitro compound for the reduction by xanthine oxidase is made by quantum molecular modeling. We have found that, among the various parameters, the quantum Mulliken charge parameters on the fourth atom or para position relative to the nitro group correlated best with the activity.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ci050478s | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Investigating Anion-π Interactions In Ion-Pair Receptors Based On 3,5-Dinitrobenzoic Acid.
Chempluschem
September 2025
Faculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw, PL 02-093, Poland.
The design, synthesis, and characterization of a series of supramolecular receptors based on electron-deficient aromatic systems capable of engaging in anion-π interactions are reported. Receptors 1 and 3 combine an electron-poor aromatic scaffold with a cation-binding crown ether unit. Binding studies monitored by H NMR titrations in acetonitrile revealed that these receptors exhibit enhanced affinity for bromide anions in the presence of sodium cations, indicating cooperative ion-pair recognition.
View Article and Find Full Text PDF5-Methyl-2-nitro-aniline.
IUCrdata
August 2025
Department of Chemistry and Physics Southeast Missouri State University,Cape Girardeau MO 63701 USA.
The bond lengths and angles within the title mol-ecule, CHNO, conform to average values for other 5-substituted-2-nitro-anilines, and with those calculated by a DFT geometry optimization. The short C-NH bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring.
View Article and Find Full Text PDFCrystallographic and Electroanalytical Analyses of Fexinidazole and Its Major Metabolites.
ACS Omega
August 2025
Department of Bioinorganic Chemistry, Institute of Biochemistry, University of Greifswald, Greifswald 17489, Germany.
Fexinidazole, a drug active against trypanosomiasis and leishmaniasis, is a rare example of a nitroaromatic compound approved under the contemporary drug discovery framework. In an earlier study, we showed that the nitro group is absolutely required for antileishmanial activity. The current study employed X-ray crystallography to unveil the structural intricacies of fexinidazole and its principal metabolites, as well as electroanalytical analyses to characterize the reduction properties of the aromatic nitro group.
View Article and Find Full Text PDFNitrogen-Induced Hydrogen Bonding Supramolecular Network for Ultra-Stable Ammonium Ion Storage.
Angew Chem Int Ed Engl
September 2025
State Key Laboratory of Natural Product Chemistry, Institute of Polymer Science and Engineering, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou, 730000, China.
Aqueous ammonium ion batteries (AAIBs) are emerging as sustainable energy storage systems due to their inherent safety and eco-friendliness. Organic electrode materials demonstrate significant potential as anode materials due to their structural diversity, eco-friendly, and abundant redox-active moieties. However, their practical application is hindered by low specific capacity and poor cycling stability.
View Article and Find Full Text PDFAn Unusual Activity of Conformationally Restricted Naphthalene Peri-Dichalcogenides in the Reduction of Nitro and Azide Groups.
Chemistry
September 2025
Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, 560012, India.
Rigid and conformationally restricted dichalcogenides based on 1,8-naphthyl system have attracted significant interest as electron donors in charge transfer complexes and organic electrode materials. Recently, naphthalene-1,8-peri-diselenides have been shown to mimic the function of two major selenoenzymes - iodothyronine deiodinase (Dio) and glutathione peroxidase (GPx) - mainly through two-electron redox processes involving deiodination of thyroid hormones and thiol-mediated reduction of hydrogen peroxide, respectively. Herein, we report that naphthalene-1,8-peri-dichalcogenides can mediate a six-electron reduction of organic nitro compounds to produce the corresponding primary amines at physiologically relevant temperature (37 °C) using water as the solvent.
View Article and Find Full Text PDF