Docking, Molecular dynamics simulation and Synthesis of new fenobam analogues as mGlu5 receptor antagonists.

Docking, Molecular dynamics simulation and Synthesis of new fenobam analogues as mGlu5 receptor antagonists.
Comb Chem High Throughput Screen. 2016 Aug 31;
Authors: Javidan A, Taghizadeh M, Hosseini A, Iman M, Jafari R
Abstract
Fenobam is a non-competitive mGluR5 antagonist as an anxiolytic agent. In this research a new series of fenobam analogues containing thiazole moiety instead of imidazole ring were designed and synthesized. 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. Docking studies has suggested that all of the compounds possess better binding energy when compared to fenobam. The molecular dynamics (MD) simulations were done using GROMACS 5.0.5. 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.
PMID: 27585831 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - August 30, 2016 Category: Chemistry Authors: Javidan A, Taghizadeh M, Hosseini A, Iman M, Jafari R Tags: Comb Chem High Throughput Screen Source Type: research