Background: Selenocyanate derivatives have been recently presented as
potent anti-leishmanial agents.
Objective: In this research, thirty five selenocyanate and diselenide compounds were
subjected to docking studies and compared to Edelfosine and Miltefosine as
reference drugs and then molecular dynamics (MD) simulation analysis.
Methods: Desired Selenocyanates were built using the HyperChem program and
docking calculations were performed on the crystal structure of trypanothione
reductase from Leishmania infantum. Then, MD simulation analysis was performed
to explore the interaction stability of selected compound during structural motions of
the interacting molecules.
Results: Based on the binding energy, all of the aryl rings were more potent than Edelfosine and
Miltefosine as reference drug. The best compound base on hydrogen bonding, π-π interactions and
orientation within the active site with high binding energy was selected for MD simulation analysis.
The selected compound is known as high-affinity selective inhibitor for trypanothione reductase.
Conclusion: These results can be used for future synthesis of new antileishmanial agents with better