A 3D Model for Human Melanocortin 4 Receptor Refined with Molecular Dynamics Simulation

Mohsen Shahlaei; Atefeh Mousavi

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Abstract
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A 3D Model for Human Melanocortin 4 Receptor Refined with Molecular Dynamics Simulation

Author(s):

Mohsen Shahlaei^1,*,

Atefeh Mousavi²

1Novel Drug Delivery Research Center, School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran

2Student Research Committee, Kermanshah University of Medical Sciences, Kermanshah, Iran

Journal of Reports in Pharmaceutical Sciences:Vol. 3, issue 1; 42-53

Published online:Mar 08, 2014

Article type:Research Article

Received:Feb 05, 2014

Accepted:Feb 28, 2014

How to Cite:Shahlaei M, Mousavi A, A 3D Model for Human Melanocortin 4 Receptor Refined with Molecular Dynamics Simulation.J Rep Pharm Sci.2014;3(1):e147726.

Abstract

Despite a quite short early history, computational drug design and discovery methods can now be efficient in reducing costs and speeding up drug developing procedure. Melanocortin-4 receptor (MC4R) is a G protein-coupled receptor implicated in the regulation of body weight. Despite its clinical reputation, there is a lack of in-depth knowledge about structure and behavior of MC4R in lipid bilayer due to the absence of a crystal structure. In this context, a computational investigation was presented to study the Melnocortin 4 receptor (MC4R) receptor integrating homology modeling (HM) and molecular dynamics (MD) simulations. A homology-based model of the MC4R receptor was produced. The resulting homology model of the receptor was then used for molecular dynamics simulation studies in explicit POPC. The receptor structure that ensued was refined and the final native conformation was obtained.

Keywords

G-protein coupled receptor

Melanocortine 4 receptor

Homology modeling

Molecular dynamics simulation

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