Molecular Dynamics simulation and docking studies of selenocyanate derivatives as anti-leishmanial agents.

In this study, thirty five selenocyanate and diselenide compounds were subjected to docking studies and compared to Miltefosine and Edelfosine as reference drugs. Desired Selenocyanates are built using HyperChem program, docking calculation was performed on the crystal structure of Leishmania infantum trypanothione reductase. Based on the binding energy, all of the aryl rings were more potent than either Edelfosine or Miltefosine. The most potent compounds were selected based on hydrogen bonding, π-π interactions and orientation within the active site with high binding energy and used for MD simulation analysis.. Then, molecular dynamics (MD) simulation analysis was performed to explore the interaction stability of the selected compounds during structural motions of the interacting molecules.
PMID: 27604957 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - September 6, 2016 Category: Chemistry Authors: Iman M, Kaboutaraki HB, Jafari R, Hosseini SA, Moghimi A, Khamesipour A, Harchegani AB, Davood A Tags: Comb Chem High Throughput Screen Source Type: research