Skip to content
2000
Volume 19, Issue 10
  • ISSN: 1386-2073
  • E-ISSN: 1875-5402

Abstract

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 potency.

Loading

Article metrics loading...

/content/journals/cchts/10.2174/1386207319666160907102235
2016-12-01
2025-07-08
Loading full text...

Full text loading...

/content/journals/cchts/10.2174/1386207319666160907102235
Loading
This is a required field
Please enter a valid email address
Approval was a Success
Invalid data
An Error Occurred
Approval was partially successful, following selected items could not be processed due to error
Please enter a valid_number test