Title:Synthesis, Molecular Docking Analysis and In vitro Evaluation of 1,4-
Dihydroxyanthraquinone Derivatives As Anti-Trypanosomal Agents
Volume: 20
Issue: 6
Author(s): Lydia Kisula*, Xavier Siwe-Noundou, Tarryn Swart, Heinrich C. Hoppe, Quintino Mgani and Rui WM Krause
Affiliation:
- Department of Chemistry, Faculty of Science, Rhodes University, Makhanda, 6140, South Africa
Keywords:
1, 4-dihydroxyanthraquinone, Anacardium occidentale, anacardic acid, Trypanosoma brucei, molecular docking, pathogens.
Abstract: Hydroxy-substituted anthraquinones are among the most important derivatives in organic
synthesis. The attractive biological properties of these compounds are relevant to many therapeutic areas
that are of use in clinical applications. In this study synthesized several amino-substituted anthraquinones
were synthesized from 1,4-dihydroxyanthraquinone using a modified Marschalk reaction.
Moreover, 1,4,5-trihydroxyanthraquinone was synthesized from anacardic acid, an agro-waste from
the cashew industry. The in vitro screening of the compounds against Trypanosoma brucei parasites
revealed noteworthy activity with reasonable selectivity against human cell lines. A molecular docking
study was performed to analyze the synthesized compounds' modes of interaction to the trypanothione
reductase's active site. Visual inspections examined the docked poses, and test compounds displayed
a good binding affinity with the receptor protein. This in vitro/ molecular docking evaluation
suggests that substituted 1,4-dihydroxyanthraquinone derivative can be promising starting structures
in the search for active drugs against trypanosomiasis.
