In silico evaluation of rotenoids extracted from Clitoria fairchildiana against the Aedes aegypti virus

Abstract

Dengue is an arbovirus that has become a serious public health problem in Brazil, as well as in other tropical regions of the world due to population, economic, political, and social factors that contribute to the proliferation, circulation, and introduction of viral strains in its vectors, the mosquitoes of the genus Aedes. Thus, the objective of this work is to identify molecules extracted from the plant Clitoria fairchildiana that are potentially active against dengue viruses (DENV) enabling the development of a new therapeutic system made possible through an in silico model. The methodological strategy was based on molecular docking that aims the prediction of interaction characteristics between chemical compounds (ligands) and their macromolecular targets when the structures of both (ligand and receptor) considering as validation parameters: calculations of RMSD - Root Mean Square Deviation, the free energy of binding and biochemical interactions formed between the complexes. From this, among the compounds evaluated in this study, it can be inferred that all compounds have inhibitory potential against dengue protein (NS5MTaseDV), especially compounds 9-demethylclitoriacetal and 11-deoxyclitoriacetal, presenting in the analyses two interactions with the protein reference residues. The present study plays an initial character in the screening of new antiviral compounds and the expansion in vitro and in vivo research to effect these compounds.

Keywords

• Dengue; molecular docking; neglected diseases; natural compounds; public health.