Synthesis and In Silico Study of 4-Substituted 1-Aminoanthraquinones
| Autor: | N. P. Matkivskyi, N. Amaladoss, T. N. Taras, V. I. Shupeniuk, O. P. Sabadakh |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Bromine triazenes Stereochemistry Ullmann reaction In silico Organic Chemistry chemistry.chemical_element LC/MS Biological activity Article bromaminic acid chemistry.chemical_compound Drug likeness chemistry Biogenic amine Anthraquinones 4-substituted 9 10-anthraquinones Proton NMR Nucleophilic substitution genes |
| Zdroj: | Russian Journal of Organic Chemistry |
| ISSN: | 1608-3393 1070-4280 |
| Popis: | Eight new 4-substituted 1-amino-9,10-anthraquinones containing a primary amino group were synthesized by nucleophilic substitution of bromine in 1-amino-4-bromo-9,10-anthraquinones. 1-Amino-4-[2-(hydroxyethyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid containing a biogenic amine fragment (2-aminoethanol) was converted into the corresponding 1-triazenyl derivatives. The structure of the synthesized compounds was determined on the basis of the LC/MS and 13C and 1H NMR data, and their drug likeness was estimated in silico. Compounds with a good drug likeness score were analyzed by DIGEP-Pred, their possible interactions with proteins were simulated using STRING, and their biological activity was interpreted using the Kyoto Encyclopedia of Genes and Genomes. |
| Databáze: | OpenAIRE |
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