Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives as Anti-Leishmanial Agents

Author(s): Maryam Iman , Hamid Bakhtiari Kaboutaraki , Rahim Jafari , Seyed Ayoub Hosseini , Abolghasem Moghimi , Ali Khamesipour , Asghar Beigi Harchegani , Asghar Davood .

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 19 , Issue 10 , 2016

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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.

Keywords: Selenocyanate, diselenide, anti-leishmanial agents, docking, molecular dynamics simulations.

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Article Details

VOLUME: 19
ISSUE: 10
Year: 2016
Page: [847 - 854]
Pages: 8
DOI: 10.2174/1386207319666160907102235
Price: $58

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