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

Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents Publisher Pubmed

Iman M¹ ; Kaboutaraki HB^{1, 2} ; Jafari R¹ ; Hosseini SA³ ; Moghimi A³ ; Khamesipour A⁴ ; Harchegani AB¹ ; Davood A⁵

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1. Chemical Injuries Research Center, Baqiyatallah University of Medical Sciences, Tehran, Iran
2. Department of Pharmaceutics, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, Iran
3. Department of Chemistry, Faculty of Science, Imam Hossein University, Tehran, Iran
4. Center for Research and Training in Skin Diseases and Leprosy, Tehran University of Medical Sciences, Tehran, Iran
5. Department of Medicinal Chemistry, Faculty of Pharmacy, Pharmaceutical Sciences Branch, Islamic Azad University, No 99, Yakhchal ave. Shariatie Street, Tehran, 19419, Iran

Source: Combinatorial Chemistry and High Throughput Screening Published:2016

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. © 2016 Bentham Science Publishers.

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Style	Citing Format
MLA	Iman M, et al.. "Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents." Combinatorial Chemistry and High Throughput Screening, vol. 19, no. 10, 2016, pp. 847-854.
APA	Iman M, Kaboutaraki HB, Jafari R, Hosseini SA, Moghimi A, Khamesipour A, Harchegani AB, Davood A (2016). Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents. Combinatorial Chemistry and High Throughput Screening, 19(10), 847-854.
Chicago	Iman M, Kaboutaraki HB, Jafari R, Hosseini SA, Moghimi A, Khamesipour A, Harchegani AB, Davood A. "Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents." Combinatorial Chemistry and High Throughput Screening 19, no. 10 (2016): 847-854.
Harvard	Iman M et al. (2016) 'Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents', Combinatorial Chemistry and High Throughput Screening, 19(10), pp. 847-854.
Vancouver	Iman M, Kaboutaraki HB, Jafari R, Hosseini SA, Moghimi A, Khamesipour A, et al.. Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents. Combinatorial Chemistry and High Throughput Screening. 2016;19(10):847-854.
BibTex	@article{ author = {Iman M and Kaboutaraki HB and Jafari R and Hosseini SA and Moghimi A and Khamesipour A and Harchegani AB and Davood A}, title = {Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents}, journal = {Combinatorial Chemistry and High Throughput Screening}, volume = {19}, number = {10}, pages = {847-854}, year = {2016} }
RIS	TY - JOUR AU - Iman M AU - Kaboutaraki HB AU - Jafari R AU - Hosseini SA AU - Moghimi A AU - Khamesipour A AU - Harchegani AB AU - Davood A TI - Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives As Anti-Leishmanial Agents JO - Combinatorial Chemistry and High Throughput Screening VL - 19 IS - 10 SP - 847 EP - 854 PY - 2016 ER -

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