Repository of Research and Investigative Information

Repository of Research and Investigative Information

Baqiyatallah University of Medical Sciences

Docking, Molecular Dynamics Simulation and Synthesis of New Fenobam Analogues as mGlu5 Receptor Antagonists

(2016) Docking, Molecular Dynamics Simulation and Synthesis of New Fenobam Analogues as mGlu5 Receptor Antagonists. Combinatorial Chemistry & High Throughput Screening. pp. 764-770. ISSN 1386-2073

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Abstract

Background: Fenobam is a non-competitive mGluR5 antagonist as an anxiolytic agent. 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, (HNMR)-H-1, (CNMR)-C-13 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.

Item Type: Article
Keywords: Isocyanates fenobam thiazole derivatives synthesis docking molecular dynamics simulation carbon-monoxide 14-alpha-demethylase derivatives inhibitors protease ammonia ureas qsar Biochemistry & Molecular Biology Chemistry Pharmacology & Pharmacy
Divisions:
Page Range: pp. 764-770
Journal or Publication Title: Combinatorial Chemistry & High Throughput Screening
Journal Index: ISI
Volume: 19
Number: 9
Identification Number: https://doi.org/10.2174/1386207319666160831150500
ISSN: 1386-2073
Depositing User: مهندس مهدی شریفی
URI: http://eprints.bmsu.ac.ir/id/eprint/5159

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