Synthesis and In Silico Study of 4-Substituted 1-Aminoanthraquinones

Abstract

Eight new 4-substituted 1-amino-9,10-anthraquinones containing a primary amino group were synthe sized by nucleophilic substitution of bromine in 1-amino-4-bromo-9,10-anthraquinones. 1-Amino-4-[2-(hydroxy ethyl)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 13 C and 1 H 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.

Design, Synthesis and Molecular Docking Studies of Indolo[2,3-a]Acridinol Derivatives

“…The solvent-free conventional reaction has attracted high use in recent years as an effective platform for a variety of synthetic transformations, surpassing other bases in terms of yield, reaction time, reaction temperature, and moisture tolerance. [13][14][15][16] The design, synthesis, and biological characterization of 7,12-dihydro-6H-indolo[2,3-a]acridin-13ol (5) as new AR antagonists are described in this paper.…”