In silico investigation by conceptual DFT and molecular docking of antitrypanosomal compounds for understanding cruzain inhibition

• DOI: 10.1142/s0219633616500218
• Publication Date: 2016-02-18T07:09:02Z
• Authors: Toufik Salah; Salah Belaidi; Nadjib Melkemi; Ismail Daoud; Salima Boughdiri
• Keywords: Docking (animal); Chagas Disease; Mode of Action

Current knowledge about Chagas disease, the potentially life-threatening illness caused by protozoan parasite (Trypanosoma cruzi), has led to development of new drugs and understanding their mode action. The Conceptual Density-Functional Theory was applied determine active center sites trypanocidal compounds, extended Molecular Docking analysis identify most favorable ligand conformation when bound site cruzain. Results such as CHELPG charges, Fukui function, MESP, are reported discussed in present investigation. Whereas, a close agreement with experimental results found explain possibility studying receptor-binding using these different axes.