Background: Fenobam is a non-competitive mGluR5 antagonist as an
Objective: In this research a new series of fenobam analogues containing thiazole
moiety instead of imidazole ring were designed and synthesized.
Methods: The ureido-substituted products were synthesized from reaction of amino
thiazole derivatives and isocyanate derivatives in dichloromethane solvent under
microwave and ultrasonic irradiation condition. The synthesized compounds
structures were established by means of IR, 1HNMR, 13CNMR spectroscopic data.
Then, docking calculations were performed on the active site of mGLuR5 and
compared to Fenobam as a reference drug by using AutoDock program. The
molecular dynamics (MD) simulations were done using GROMACS 5.0.5.
Results: Docking studies suggested that all of the compounds possess better binding energy when
compared to fenobam. The results of MD simulations might offer the binding mode of ligand (3b),
accuracy of docking and the reliability of active conformations which obtained by AutoDock.
Conclusion: New derivatives of fenobam were designed and synthesized that have the better insilico
results compared to fenobam and will evaluate in future studies.