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

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.