Molecular Dynamics of a N-Cyclohexyl-1,2,4-Oxadiazole Derivative as a Reversible Cruzain Inhibitor in Trypanosoma cruzi.

Yasmim Mendes Rocha Gabriel Acácio de Moura João Pedro Viana RodriguesCristian Vicson Gomes PinheiroRonaldo Nascimento de OliveiraMarcia Machado MarinhoRoberto Nicolete

Published in: Combinatorial chemistry & high throughput screening (2023)

Finally, the findings indicate that the investigated molecule 2b can interfere enzymatic activity of cruzain, indicating that it might be a promising antichagasic drug.

Keyphrases

molecular dynamics
trypanosoma cruzi
density functional theory
hydrogen peroxide
atomic force microscopy
adverse drug
drug induced
emergency department
nitric oxide
high speed